ACCESSION: MSBNK-Chubu_Univ-UT001206
RECORD_TITLE: Phosphatidylglyceride 16:0-20:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.50; Exp: 1
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$NAME: Phosphatidylglyceride 16:0-20:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C₄₂H₇₉O₁₀P
CH$EXACT_MASS: 774.54109
CH$SMILES: C(CCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCCCC)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/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$LINK: INCHIKEY BWROGLIMDHGHPP-JSCMVKKRSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 21.33 min (in paper: 19.5 min)
AC$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$SPLASH: splash10-0a4i-0039300000-87426e3b96e5a1672548
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.21 1 [fa(16:0)-H]- 255.2324052393 -87 C16H31O2-
  307.14 1 [fa(20:2)-H]- 307.2637053677 -402 C20H35O2-
  483.16 1 [lyso_PG(16:0,-)]- 483.2722945213 -231 C22H44O9P-
  517.26 1 [lyso_PG(-,20:2)-H2O]- 517.2930299634 -63 C26H46O8P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  255.21 213.3 417
  255.95 16.0 31
  283.32 20.6 40
  284.13 16.7 33
  285.22 20.3 40
  307.14 510.6 999
  308.21 66.1 129
  327.12 11.6 23
  329.13 36.9 72
  331.08 15.2 30
  391.18 76.0 149
  443.00 15.7 31
  444.20 13.8 27
  462.20 52.5 103
  464.20 70.0 137
  464.93 19.4 38
  466.13 57.1 112
  483.16 15.9 31
  484.11 8.3 16
  492.64 16.7 33
  517.26 13.3 26
  534.88 9.4 18
  685.12 23.5 46
  692.43 14.5 28
  714.34 9.4 18
  741.30 20.1 39
//