ACCESSION: MSBNK-Chubu_Univ-UT001479
RECORD_TITLE: Phosphatidylinositol 16:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.32; Exp: 1
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$CHROMATOGRAPHY: RETENTION_TIME 13.39 min (in paper: 13.3 min)
AC$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$SPLASH: splash10-004i-0020190100-4c0996fd188f2bb2b60b
PK$ANNOTATION: m/z num type mass error(ppm) formula
  253.12 1 [fa(16:1)-H]- 253.2167551751 -381 C16H29O2-
  551.23 1 [lyso_PI(16:1,-)-H2O]- 551.2621237655 -57 C25H44O11P-
  569.46 1 [lyso_PI(16:1,-)]- 569.2726884518 329 C25H46O12P-
  579.14 1 [lyso_PI(-,18:1)-H2O]- 579.2934238939 -264 C27H48O11P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  253.12 17.4 88
  280.94 55.8 283
  296.90 21.4 109
  389.13 4.5 23
  407.15 12.4 63
  417.14 5.0 25
  418.01 50.8 258
  418.76 6.8 35
  522.99 4.5 23
  551.23 68.5 348
  552.16 26.4 134
  569.46 8.4 43
  579.14 196.8 999
  580.09 41.4 210
  596.97 11.6 59
  598.10 8.4 43
  746.19 6.7 34
  747.28 41.5 211
  787.37 9.9 50
  789.14 4.5 23
  802.45 3.9 20
//