ACCESSION: MSBNK-Chubu_Univ-UT001205
RECORD_TITLE: Phosphatidylglyceride 16:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.80; 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$NAME: Phosphatidylglyceride 16:0-18:2
CH$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$CHROMATOGRAPHY: RETENTION_TIME 16.06 min (in paper: 15.8 min)
AC$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$SPLASH: splash10-004i-0092200000-74fb5ef2a2aa6f4378bc
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2-
  279.09 1 [fa(18:2)-H]- 279.2324052393 -509 C18H31O2-
  465.18 1 [lyso_PG(16:0,-)-H2O]- 465.261729835 -175 C22H42O8P-
  483.29 1 [lyso_PG(16:0,-)]- 483.2722945213 37 C22H44O9P-
  488.97 1 [lyso_PG(-,18:2)-H2O]- 489.261729835 -595 C24H42O8P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  226.86 4.7 7
  255.10 271.8 386
  256.06 24.3 35
  259.21 63.0 90
  279.09 703.1 999
  280.09 80.2 114
  287.08 10.8 15
  301.16 10.3 15
  303.10 307.7 437
  326.97 14.1 20
  369.23 7.5 11
  390.75 35.2 50
  392.28 6.3 9
  415.05 25.8 37
  417.17 27.6 39
  441.93 19.4 28
  442.62 5.8 8
  460.16 121.5 173
  465.18 32.6 46
  483.29 86.4 123
  484.12 25.3 36
  488.97 13.9 20
  655.67 26.9 38
  671.05 5.2 7
  680.71 59.5 85
  682.28 4.7 7
//