ACCESSION: MSBNK-Chubu_Univ-UT002702
RECORD_TITLE: Phosphatidylinositol 16:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.61; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
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$NAME: Phosphatidylinositol 16:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C₄₃H₇₇O₁₃P
CH$EXACT_MASS: 832.51018
CH$SMILES: C(CC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)C=CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,35,38-43,46-50H,3-19,21,23-24,29-34H2,1-2H3,(H,51,52)/b22-20-,27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1
CH$LINK: INCHIKEY JHVZQBRAEVIBML-DVHZKANPSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 9.60 min (in paper: 9.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 831.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0094180300-4748005ae9096cd0b2b9
PK$ANNOTATION: m/z num type mass error(ppm) formula
  253.05 1 [fa(16:1)-H]- 253.2167551751 -658 C16H29O2-
  279.35 1 [fa(18:2)-H]- 279.2324052393 421 C18H31O2-
  551.07 2 [lyso_PI(-,18:2)-CO2]- 551.2985092718 -413 C26H48O10P-
  551.07 2 [lyso_PI(16:1,-)-H2O]- 551.2621237655 -348 C25H44O11P-
  577.14 1 [lyso_PI(-,18:2)-H2O]- 577.2777738297 -238 C27H46O11P-
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  241.01 9.3 93
  241.96 9.3 93
  253.05 100.0 999
  279.35 6.6 66
  283.10 10.0 100
  296.80 7.7 77
  297.54 5.4 54
  389.01 59.7 596
  389.99 19.3 193
  414.98 12.2 122
  476.50 6.6 66
  481.12 11.6 116
  551.07 71.2 711
  552.22 9.4 94
  569.78 10.5 105
  577.14 42.4 424
  691.07 6.6 66
  745.07 12.8 128
  770.51 17.4 174
  773.25 6.1 61
  798.99 15.6 156
  801.84 14.1 141
//