ACCESSION: MSBNK-Chubu_Univ-UT001204
RECORD_TITLE: Phosphatidylglyceride 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.44; 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$NAME: Phosphatidylglyceride 16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C₄₀H₇₇O₁₀P
CH$EXACT_MASS: 748.52544
CH$SMILES: P(OCC(CO)O)(O)(=O)OCC(OC(CCC=CCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C40H77O10P/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/h26,28,37-38,41-42H,3-25,27,29-36H2,1-2H3,(H,45,46)/b28-26-
CH$LINK: INCHIKEY JITAGSMRIUAUGR-SGEDCAFJSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 20.65 min (in paper: 20.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 747.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0092300000-afff75fe6902c64a2b08
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.08 1 [fa(16:0)-H]- 255.2324052393 -596 C16H31O2-
  281.09 1 [fa(18:1)-H]- 281.2480553035 -561 C18H33O2-
  465.03 2 [lyso_PG(-,18:1)-CO2]- 465.2981153413 -575 C23H46O7P-
  465.03 2 [lyso_PG(16:0,-)-H2O]- 465.261729835 -497 C22H42O8P-
  483.22 1 [lyso_PG(16:0,-)]- 483.2722945213 -107 C22H44O9P-
  509.07 1 [lyso_PG(-,18:1)]- 509.2879445855 -427 C24H46O9P-
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  239.64 10.5 3
  249.05 10.5 3
  255.08 1356.2 355
  256.03 210.3 55
  281.09 3814.1 999
  282.05 343.1 90
  283.11 465.5 122
  284.12 394.2 103
  291.08 19.4 5
  327.09 890.3 233
  328.07 574.4 150
  329.21 39.0 10
  376.09 13.4 4
  391.04 570.3 149
  392.02 86.6 23
  409.07 5.6 1
  417.00 33.3 9
  418.12 51.0 13
  419.10 38.3 10
  420.32 8.6 2
  436.05 795.3 208
  437.14 528.0 138
  438.04 23.5 6
  449.01 10.0 3
  465.03 303.6 80
  466.13 46.5 12
  483.22 328.3 86
  484.25 44.0 12
  490.97 89.4 23
  492.33 26.5 7
  509.07 68.6 18
  510.29 9.4 2
  586.74 13.5 4
  681.73 5.1 1
  704.16 7.2 2
  727.78 19.5 5
//