ACCESSION: MSBNK-Chubu_Univ-UT001223
RECORD_TITLE: Phosphatidylinositol 16:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.99; 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$NAME: Phosphatidylinositol 16:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C₄₃H₇₉O₁₃P
CH$EXACT_MASS: 834.52583
CH$SMILES: C(CCCCC=CCC=CCCC(OC(COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)COC(=O)CCCCCCCCCCCCCCC)=O)CCCCC
CH$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/h20,22,26,28,35,38-43,46-50H,3-19,21,23-25,27,29-34H2,1-2H3,(H,51,52)/b22-20-,28-26-/t35?,38-,39-,40+,41-,42-,43-/m1/s1
CH$LINK: INCHIKEY UKUWCMCEVNAMQA-DNPFOPPISA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 15.20 min (in paper: 15 min)
AC$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$SPLASH: splash10-0udl-0063190000-3eb6b402c40e3dddd227
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.20 1 [fa(16:0)-H]- 255.2324052393 -126 C16H31O2-
  279.16 1 [fa(18:2)-H]- 279.2324052393 -258 C18H31O2-
  553.07 1 [lyso_PI(16:0,-)-H2O]- 553.2777738297 -375 C25H46O11P-
  571.10 1 [lyso_PI(16:0,-)]- 571.288338516 -329 C25H48O12P-
  577.12 1 [lyso_PI(-,18:2)-H2O]- 577.2777738297 -272 C27H46O11P-
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  240.84 580.7 245
  241.99 25.7 11
  255.20 1023.9 432
  256.20 90.8 38
  258.74 61.2 26
  261.25 10.1 4
  262.04 9.6 4
  279.16 778.8 329
  280.15 80.7 34
  296.90 387.7 164
  297.88 18.0 8
  314.92 72.4 31
  390.94 1335.9 564
  392.07 197.5 83
  409.18 133.7 56
  414.98 229.3 97
  416.28 10.2 4
  417.06 5.6 2
  417.84 33.8 14
  419.29 7.9 3
  434.94 5.1 2
  436.45 15.2 6
  464.16 23.3 10
  479.41 9.7 4
  496.78 39.3 17
  497.42 7.4 3
  498.06 10.7 5
  524.06 4.5 2
  553.07 2365.9 999
  554.15 395.0 167
  571.10 570.5 241
  572.01 105.9 45
  577.12 325.0 137
  578.22 123.2 52
  594.84 39.0 16
  596.13 32.7 14
  735.63 19.0 8
  746.10 157.7 67
  750.79 5.6 2
//