ACCESSION: MSBNK-Chubu_Univ-UT001948
RECORD_TITLE: Phosphatidylglyceride 16:0-20:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.50; Exp: 2
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$CHROMATOGRAPHY: RETENTION_TIME 21.35 min (in paper: 19.5 min)
AC$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$SPLASH: splash10-0a4i-0049200000-93f9444a9d6e93b8c987
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.11 1 [fa(16:0)-H]- 255.2324052393 -479 C16H31O2-
  307.13 1 [fa(20:2)-H]- 307.2637053677 -434 C20H35O2-
  465.11 1 [lyso_PG(16:0,-)-H2O]- 465.261729835 -325 C22H42O8P-
  483.16 1 [lyso_PG(16:0,-)]- 483.2722945213 -231 C22H44O9P-
  535.16 1 [lyso_PG(-,20:2)]- 535.3035946497 -267 C26H48O9P-
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  226.93 7.2 10
  255.11 400.7 545
  256.15 56.1 76
  283.41 8.1 11
  285.16 18.9 26
  307.13 733.9 999
  308.22 108.4 148
  326.97 54.0 74
  329.16 107.1 146
  391.03 81.1 110
  392.19 5.8 8
  403.00 5.2 7
  443.11 4.7 6
  444.03 7.5 10
  446.23 17.4 24
  462.40 71.7 98
  463.25 31.2 42
  464.08 13.8 19
  465.11 56.5 77
  466.11 10.9 15
  483.16 51.9 71
  517.82 12.2 17
  535.16 11.3 15
  628.80 16.1 22
  685.31 7.0 10
  711.11 4.7 6
  713.99 6.4 9
  715.35 5.8 8
  729.88 9.7 13
//