ACCESSION: MSBNK-Chubu_Univ-UT001947
RECORD_TITLE: Phosphatidylglyceride 16:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.80; 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$NAME: Phosphatidylglyceride 16:0-18:2
CH$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$CHROMATOGRAPHY: RETENTION_TIME 15.51 min (in paper: 15.8 min)
AC$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$SPLASH: splash10-004i-0091101000-96be5ec049bb41d920bd
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.12 1 [fa(16:0)-H]- 255.2324052393 -439 C16H31O2-
  279.01 1 [fa(18:2)-H]- 279.2324052393 -795 C18H31O2-
  465.01 1 [lyso_PG(16:0,-)-H2O]- 465.261729835 -540 C22H42O8P-
  483.04 1 [lyso_PG(16:0,-)]- 483.2722945213 -480 C22H44O9P-
  489.14 1 [lyso_PG(-,18:2)-H2O]- 489.261729835 -248 C24H42O8P-
  507.39 1 [lyso_PG(-,18:2)]- 507.2722945213 232 C24H44O9P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  236.97 4.6 5
  255.12 415.6 472
  256.06 29.2 33
  279.01 879.7 999
  280.24 139.1 158
  327.33 8.0 9
  391.04 175.3 199
  392.31 10.8 12
  416.96 14.9 17
  465.01 86.6 98
  483.04 120.1 136
  484.24 14.7 17
  489.14 54.8 62
  490.14 9.4 11
  507.39 10.2 12
  540.34 11.4 13
  631.54 5.7 6
  653.76 14.4 16
  654.66 9.6 11
  656.00 10.2 12
  657.81 16.9 19
  671.47 8.8 10
  680.88 108.2 123
//