ACCESSION: MSBNK-Chubu_Univ-UT002681
RECORD_TITLE: Phosphatidylglyceride 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.86; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa, M. Precise and Global Identification of Phospholipid Molecular Species by an Orbitrap Mass Spectrometer and Automated Search Engine Lipid Search. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylglyceride 18:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C₄₂H₇₉O₁₀P
CH$EXACT_MASS: 774.54109
CH$SMILES: C(CCCCCC)CCCCCCCCCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28-
CH$LINK: INCHIKEY AOWDUWHTDPWHIC-JSCMVKKRSA-N
SP$SCIENTIFIC_NAME: Mus musculus
SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus
SP$LINK: NCBI-TAXONOMY 10090
SP$SAMPLE: liver

AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical
AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min
AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.57 min (in paper: 22.9 min)
AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)

MS$FOCUSED_ION: PRECURSOR_M/Z 773.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090100000-934da5aa3011235cce93
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.04 1 [fa(18:2)-H]- 279.2324052393 -688 C18H31O2-
  283.19 1 [fa(18:0)-H]- 283.2637053677 -259 C18H35O2-
  493.49 1 [lyso_PG(18:0,-)-H2O]- 493.2930299634 399 C24H46O8P-
  511.05 1 [lyso_PG(18:0,-)]- 511.3035946497 -495 C24H48O9P-
  773.24 1 [PG(18:0,18:2)-H]- 773.5332602348 -378 C42H78O10P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  226.93 3.5 5
  279.04 772.0 999
  280.07 61.0 79
  283.19 317.6 411
  284.04 59.7 77
  302.87 6.3 8
  308.14 5.2 7
  329.16 4.8 6
  419.15 104.8 136
  420.23 34.5 45
  462.39 9.7 13
  464.95 5.2 7
  488.58 8.6 11
  492.88 33.3 43
  493.49 10.9 14
  511.05 50.4 65
  511.97 27.6 36
  595.87 10.8 14
  625.32 4.6 6
  682.79 16.5 21
  773.24 9.5 12
//