ACCESSION: MSBNK-Chubu_Univ-UT002682
RECORD_TITLE: Phosphatidylglyceride 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.92; 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$NAME: Phosphatidylglyceride 18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C₄₂H₇₉O₁₀P
CH$EXACT_MASS: 774.54109
CH$SMILES: C(C(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC(O)CO)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O
CH$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/h27-30,39-40,43-44H,3-26,31-38H2,1-2H3,(H,47,48)/b29-27-,30-28-
CH$LINK: INCHIKEY VCGWKVSKEWOYEM-ZUELCTOOSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 14.88 min (in paper: 14.9 min)
AC$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$SPLASH: splash10-001i-0090000000-bb5cfc5e501c3bc3ba13
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.08 1 [fa(18:1)-H]- 281.2480553035 -597 C18H33O2-
  491.38 2 [lyso_PG(-,18:1)-H2O]- 491.2773798992 209 C24H44O8P-
  491.38 2 [lyso_PG(18:1,-)-H2O]- 491.2773798992 209 C24H44O8P-
  509.04 2 [lyso_PG(-,18:1)]- 509.2879445855 -486 C24H46O9P-
  509.04 2 [lyso_PG(18:1,-)]- 509.2879445855 -486 C24H46O9P-
  773.72 1 [PG(18:1,18:1)-H]- 773.5332602348 241 C42H78O10P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  267.10 20.1 16
  278.82 10.2 8
  281.08 1229.0 999
  282.07 151.4 123
  283.45 5.9 5
  327.00 18.7 15
  417.06 28.8 23
  464.13 37.7 31
  480.72 11.0 9
  490.60 5.4 4
  491.38 11.6 9
  509.04 33.1 27
  510.00 24.4 20
  568.83 20.3 17
  612.00 5.4 4
  665.73 8.9 7
  683.91 7.6 6
  699.13 20.0 16
  773.72 11.0 9
//