ACCESSION: MSBNK-Chubu_Univ-UT002679
RECORD_TITLE: Phosphatidylglyceride 16:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.80; 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$NAME: Phosphatidylglyceride 16:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C₄₀H₇₅O₁₀P
CH$EXACT_MASS: 746.50979
CH$SMILES: P(OCC(CO)O)(O)(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37-38,41-42H,3-19,21,23-25,27,29-36H2,1-2H3,(H,45,46)/b22-20-,28-26-
CH$LINK: INCHIKEY SHHLVVJXLWXVNI-BAOXYHDDSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 16.03 min (in paper: 15.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 745.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0092201000-d66a5e911bd7d8e1cf0c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.12 1 [fa(16:0)-H]- 255.2324052393 -439 C16H31O2-
  279.16 1 [fa(18:2)-H]- 279.2324052393 -258 C18H31O2-
  464.97 1 [lyso_PG(16:0,-)-H2O]- 465.261729835 -626 C22H42O8P-
  483.35 1 [lyso_PG(16:0,-)]- 483.2722945213 161 C22H44O9P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  255.12 351.3 445
  256.08 59.6 75
  279.16 789.4 999
  280.03 89.5 113
  281.50 16.3 21
  285.09 26.6 34
  303.14 220.1 279
  326.83 5.8 7
  391.16 120.1 152
  391.88 19.5 25
  460.09 121.7 154
  464.97 65.3 83
  465.98 23.0 29
  482.60 8.1 10
  483.35 88.7 112
  484.34 5.2 7
  488.88 23.8 30
  654.75 19.3 24
  680.74 160.6 203
  681.97 18.2 23
//