ACCESSION: MSBNK-Chubu_Univ-UT002696
RECORD_TITLE: Phosphatidylinositol 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.98; 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$NAME: Phosphatidylinositol 16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C₄₃H₈₁O₁₃P
CH$EXACT_MASS: 836.54148
CH$SMILES: C(CCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H81O13P/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/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1
CH$LINK: INCHIKEY IBBOEPTXNHPBRH-AFOMSZMQSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 20.01 min (in paper: 20 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 835.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udl-0042090000-2f3f6bedb2517c9f9f75
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.08 1 [fa(16:0)-H]- 255.2324052393 -596 C16H31O2-
  281.04 1 [fa(18:1)-H]- 281.2480553035 -739 C18H33O2-
  553.15 2 [lyso_PI(-,18:1)-CO2]- 553.314159336 -296 C26H50O10P-
  553.15 2 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -230 C25H46O11P-
  571.14 1 [lyso_PI(16:0,-)]- 571.288338516 -259 C25H48O12P-
  579.12 1 [lyso_PI(-,18:1)-H2O]- 579.2934238939 -298 C27H48O11P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  240.87 82.8 231
  254.37 6.2 17
  255.08 125.2 349
  256.35 16.6 46
  281.04 66.4 185
  282.28 13.6 38
  296.94 22.0 61
  297.68 7.4 21
  391.01 171.7 479
  392.16 9.8 27
  418.17 7.4 21
  553.15 358.4 999
  554.23 98.0 273
  571.14 78.5 219
  572.23 17.0 47
  579.12 102.6 286
  748.50 13.0 36
//