ACCESSION: MSBNK-Chubu_Univ-UT002946
RECORD_TITLE: Phosphatidylinositol 16:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.32; 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$NAME: Phosphatidylinositol 16:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C₄₃H₇₉O₁₃P
CH$EXACT_MASS: 834.52583
CH$SMILES: C(CC(=O)OCC(COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)OC(=O)CCC=CCCCCCCCCCCCCC)C=CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H79O13P/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/h25-28,35,38-43,46-50H,3-24,29-34H2,1-2H3,(H,51,52)/b27-25-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1
CH$LINK: INCHIKEY KIDMVLLBZCDJPI-BDZOPLRHSA-N
SP$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: brain

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$CHROMATOGRAPHY: RETENTION_TIME 13.48 min (in paper: 13.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 833.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0fus-0060490200-a8ee83b315e97e2addab
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.06 1 [fa(18:1)-H]- 281.2480553035 -668 C18H33O2-
  579.27 1 [lyso_PI(-,18:1)-H2O]- 579.2934238939 -39 C27H48O11P-
  597.19 1 [lyso_PI(-,18:1)]- 597.3039885802 -190 C27H50O12P-
  833.36 1 [PI(16:1,18:1)-H]- 833.5180041011 -189 C43H78O13P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  240.76 13.3 162
  281.06 81.9 999
  283.20 21.7 265
  296.56 8.8 107
  388.68 12.8 156
  417.03 63.9 779
  418.89 11.9 145
  435.24 4.9 60
  550.96 25.3 309
  552.07 37.2 454
  579.27 55.7 679
  580.12 12.1 148
  597.19 37.9 462
  745.85 18.0 220
  747.22 10.5 128
  750.85 14.1 172
  833.36 7.7 94
//