Search a computationally generated database of lipid species

A computationally generated database composed of major classes of lipid species has been generated from a list of commonly occuring acyl/alkyl chains (listed below). Chain positions and double bond regiochemistry and geometry are not specified. Search the database by entering a list of precursor ion m/z values in the text box, optionally restrict the search to certain lipid classes and then select an appropriate ion type and mass tolerance range.
Optionally restrict lipid search by class (Option 1 only):
: Tri(acyl|alkyl)glycerols (TG)
: Di(acyl|alkyl)glycerols (DG)
: Mono(acyl|alkyl)glycerols (MG)
: Monogalactosyldiacylgylcerols (MGDG)
: Monogalactosyldiacylgylcerols (DGDG)
: Sulfoquinovosyldiacylglycerols (SQDG)
: Phosphtatidylcholines (PC)
: Phosphtatidic acids (PA)
: Phosphtatidylserines (PS)
: Phosphtatidylethanolamines (PE)
: Phosphtatidylglycerols (PG)
: Phosphtatidylinositols (PI)
: Phosphtatidylinositol phosphates (PIP)
: Cardiolipins (CL)
 
: Sphingoid bases (SPB)
: Ceramides (Cer)
: Ceramide phosphates (CerP)
: PI-Ceramides(PI-Cer)
: PE-Ceramides(PE-Cer)
: Sphingomyelins (SM)
: Hexosyl ceramides (HexCer)
: Glycosyl ceramides
: Sulfatides (SHexCer)
: Mannosyl-PI-Ceramides (MIPC)
: Mannosyl-di-PI-ceramides (M(IP)2C)
: Fatty acids/esters (FA)
: Acyl carnitines (CAR)
: Sterols,inc. bile acids (ST)
: Cholesterol esters (CE)

Mono-Acyl/Alkyl chain range (Default: 10-34) Min: Max:
Di-Acyl/Alkyl chain range (Default: 20-68) Min: Max:
Tri-Acyl/Alkyl chain range (Default: 30-102) Min: Max:
SP Carbon range (inc. sphingoid base) (Default: 28-54) Min: Max:
ST Carbon range (excl. conjugate carbons) (Default: 18-29) Min: Max:

Search for oxidized chains (GL, GP, SP)
Search for lipid even chains only (FA, GL, GP, SP)
Mass Tolerance (+/- m/z)

Ion adducts (choose at least one with appropriate polarity)
Positive mode:
[M+H]+ [M+H-H2O]+ [M+Na]+ [M+NH4]+ [M+K]+ [M+2H]2+ [M+2Na]2+ [M+2Na-H]+
[M+H-EtnP]+ [M+H-SerP]+ [M+H-Hexose]+

Negative mode:
[M-H]- [M+Cl]- [M+HCOO]- [M+OAc]- [M-CH3]- [M+Na-2H]- [M+K-2H]-
[M-2H]2- [M-3H]3- [M-H-Ser]-


Sort by
List of precursor ions :
Or upload a peaklist file

The "bulk" lipid species indicate the number of carbons and number of "double bond equivalents" (DBE), but not chain positions or double bond regiochemistry and geometry. The concept of a double bond equivalent unites a range of chemical functionality which gives rise to isobaric features by mass spectometry. For example a chain containing a ring results in loss of 2 hydrogen atoms (compared to a linear structure) and thus has 1 DBE since the mass and molecular formula is identical to a linear structure with one double bond. Similarly, conversion of a hydroxyl group to ketone results in loss of 2 hydrogen atoms, therefore the ketone is assigned 1 DBE. Where applicable, the number of oxygen atoms is added to the abbreviation, separated by a semi-colon. Oxygen atoms in the class-specific functional group (e.g. the carboxylic acid group for fatty acids or the phospholcholine group for PC) are excluded. In the case of sphingolipids, all oxygen atoms apart from the amide oxygen are included, in order to discrminate, for example, between 1-deoxyceramides (O), ceramides (O2) and phytoceramides (O3). A comprehensive list of examples is shown below.

  • Fatty acyls
    • Fatty acids/esters (FA) Example:C20H34O5 => FA 20:3;O3
    • Acyl carnitines (CAR) Example:C15H29NO4 => CAR 8:0
    • Acyl CoAs (CoA) Example:C35H62N7O18P3S => CoA 14:0;O
    • N-acyl ethanolamines (NAE) Example:C22H37NO2 => NAE 20:4
    • N-acyl taurines (NAT) Example:C20H39NO4S => NAT 18:1

  • Glycerolipids
    • Monoradylglycerols
      • Monoacylglycerols (MG) Example:C19H38O4 => MG 16:0
      • Monoalkylglycerols (MG O) Example:C19H40O3 => MG O-16:0
    • Diradylglycerols
      • Diacylglycerols (DG) Example:C35H68O => DG 32:0
      • Alkylacylglycerols (DG O) Example:C35H70O4 => DG O-32:0
    • Triradylglycerols
      • Triacylglycerols (TG) Example:C51H98O6 => TG 48:0
      • Alkyldiacylglycerols (TG O) Example:C51H100O5 => TG O-48:0

  • Glycerophospholipids
    • Glycerophosphocholines
      • Diacylglycerophosphocholines (PC) Example:C42H84NO8P => PC 34:0
      • Alkylacylglycerophosphocholines (PC O) Example:C42H86NO7P => PC O-34:0
      • Monoacylglycerophosphocholines (LPC) Example:C24H50NO7P => LPC 16:0
      • Monoalkylglycerophosphocholines (LPC O) Example:C24H52NO6P => LPC O-16:0
    • Glycerophosphoethanolamines
      • Diacylglycerophosphoethanolamines (PE) Example:C37H68NO9P => PE 32:3;O
      • Alkylacylglycerophosphoethanolamines (PE O) Example:C37H70NO8P => PE O-32:3;O
      • Monoacylglycerophosphoethanolamines (LPE) Example:C29H58NO7P => LPE 24:1
      • Monoalkylglycerophosphoethanolamines (LPE O) Example:C29H60NO6P => LPE O-24:1
    • Glycerophosphoethanoserines
      • Diacylglycerophosphoserines (PS) Example:C40H72NO10P => PS 34:3
      • Alkylacylglycerophosphoserines (PS O) Example:C40H74NO9P => PS O-34:3
      • Monoacylglycerophosphoserines (LPS) Example:C24H46NO9P => LPS 18:1
      • Monoalkylglycerophosphoserines (LPS O) Example:C24H48NO8P => LPS O-18:1
    • Glycerophosphoglycerols
      • Diacylglycerophosphoglycerols (PG) Example:C34H67O10P => PG 28:0
      • Alkylacylglycerophosphoglycerols (PG O) Example:C34H69O9P => PG O-28:0
      • Monoacylglycerophosphoglycerols (LPG) Example:C24H45O9P => LPG 18:2
      • Monoalkylglycerophosphoglycerols (LPG O) Example:C24H49O8P => LPG O-18:1
      • Bis-(monoacylglycerol)phosphates (BMP) Example:C40H75O10P => BMP 34:2
    • Glycerophosphoinositols
      • Diacylglycerophosphoinositols (PI) Example:C41H79O13P => PI 32:0
      • Alkylacylglycerophosphoinositols (PI O) Example:C41H79212P => PI O-32:0
      • Monoacylglycerophosphoinositols (LPI) Example:C29H55O12P => LPI 20:1
      • Monoalkylglycerophosphoinositols (LPI O) Example:C29H57O11P => LPI O-20:1
    • Glycerophosphates
      • Diacylglycerophosphates (PA) Example:C39H77O8P => PA 36:0
      • Alkylacylglycerophosphates (PA O) Example:C39H79O7P => PA O-36:0
      • Monoacylglycerophosphates (LPA) Example:C21H39O7P => LPA 18:2
      • Monoalkylglycerophosphates (LPA O) Example:C21H43O6P => LPA O-18:1
    • Glycerophosphoinositol phosphates
      • Diacylglycerophosphoinositol phosphates (PIP) Example:C43H82O16P2 => PIP 34:1
    • Glycerophosphoinositol bisphosphates
      • Diacylglycerophosphoinositol bisphosphates (PIP2) Example:C46H83O19P3 => PIP2 37:4
    • Glycerophosphoinositol trisphosphates
      • Diacylglycerophosphoinositol trisphosphates (PIP3) Example:C46H84O22P4 => PIP3 37:4
    • Glycerophosphoglycerophosphoglycerols
      • (Tetraacyl)Cardiolipins (CL) Example:C73H142O17P2 => CL 64:0

  • Sphingolipids
    • Sphingoid bases
      • Sphingoid bases (SPB) Example:C18H37NO2 => SPB 18:1;O2
      • Sphingoid base phosphates (SPBP) Example:C18H40NO6P => SPBP 18:0;O3
    • Ceramides
      • Ceramides (Cer) Example:C34H67NO3 => Cer 34:1;O2
      • Acyl Ceramides (ACer) Example:C56H109NO4 =>ACer 56:1;O2
      • Ceramide phosphates (CerP) Example:C42H82NO6P => CerP 42:2;O2
    • Phosphosphingolipids
      • Sphingomyelins (SM) Example:C39H79N2O6P => SM 34:1;O2
      • PE ceramides (PE-Cer) Example:C38H73N2O6P => PE-Cer 36:3;O2
      • PI ceramides (PI-Cer) Example:C48H96NO13P => PI-Cer 42:0;O4
      • Mannosyl-PI-ceramides (MIPC) Example:C54H106NO18P => MIPC 42:0;O4
      • Mannosyl-di-PI-ceramides (M(IP)2C) Example:C60H117NO26P2 => M(IP)2C 42:0;O4
    • Glycosphingolipids
        • Neutral glycosphingolipids
          • Hexosyl ceramides (HexCer) Example:C40H77NO8 => HexCer 34:1;O2
          • Dihexosyl ceramides (Hex2Cer) Example:C46H87NO13 => Hex2Cer 34:1;O2
        • Acidic glycosphingolipids
          • Sulfatides (SHexCer) Example:C40H77NO11S => SHexCer 34:1;O2

  • Sterol lipids
    • Sterols, inc. bile acids (ST) Example:C24H40O5 => ST 24:1;O5
    • Cholesterol esters (CE) Example:C43H76O2 => CE 16:0
    • Sterol conjugates
      • Sterol Glycine conjugates (ST;G) Example:C26H43NO6 => ST 24:1;O5;G
      • Sterol Taurine conjugates (ST;T) Example:C26H45NO7S => ST 24:1;O5;T
      • Sterol Sulfate conjugates (ST;S) Example:C24H40O6S => ST 24:1;O3;S
      • Sterol Glucuronic acid conjugates (ST;GlcA) Example:C30H48O11 => ST 24:1;O5;GlcA
      • Sterol Hexose conjugates (ST;Hex) Example:C33H56O6 => ST 27:1;O;Hex
      • Sterol N-acetyl-hexosamine conjugates (ST;HexNAc) Example:C35H59NO6 => ST 27:1;O;HexNAc
      • Sterol multiple conjugates (ST;[G;GlcA;Hex;HexNAc;S;T]) Example:C26H43NO7S (Glycolithocholic acid sulfate) => ST 24:1;O3;G;S
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