ACCESSION: MSBNK-Chubu_Univ-UT001972
RECORD_TITLE: Phosphatidylinositol 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.91; Exp: 2
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$NAME: Phosphatidylinositol 18:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C₄₅H₈₃O₁₃P
CH$EXACT_MASS: 862.55713
CH$SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1)CCCC
CH$IUPAC: InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,37,40-45,48-52H,3-21,23,25-27,29,31-36H2,1-2H3,(H,53,54)/b24-22-,30-28-/t37?,40-,41-,42+,43-,44-,45-/m1/s1
CH$LINK: INCHIKEY DJIHJMQVAWUMQB-GRNFJTJUSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 22.09 min (in paper: 21.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 861.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0070490000-8b3f15c61caa4fba8f53
PK$ANNOTATION: m/z num type mass error(ppm) formula
  279.10 1 [fa(18:2)-H]- 279.2324052393 -473 C18H31O2-
  283.23 1 [fa(18:0)-H]- 283.2637053677 -118 C18H35O2-
  577.10 1 [lyso_PI(-,18:2)-H2O]- 577.2777738297 -307 C27H46O11P-
  581.09 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -376 C27H50O11P-
  599.14 1 [lyso_PI(18:0,-)]- 599.3196386444 -299 C27H52O12P-
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  240.93 14.5 5
  241.90 30.5 11
  258.95 35.0 12
  259.78 7.2 3
  261.92 10.7 4
  279.10 479.5 171
  280.11 38.5 14
  283.23 2219.4 791
  284.16 272.2 97
  296.85 546.8 195
  298.03 6.7 2
  310.36 13.4 5
  314.88 58.7 21
  315.76 7.8 3
  415.07 191.4 68
  416.04 50.7 18
  419.04 1825.5 651
  420.13 281.1 100
  437.20 33.1 12
  446.22 11.2 4
  507.35 25.3 9
  512.09 19.1 7
  552.95 6.1 2
  570.58 8.4 3
  577.10 336.2 120
  578.03 86.1 31
  581.09 2803.2 999
  582.16 419.1 149
  594.85 44.1 16
  596.18 24.5 9
  599.14 553.0 197
  600.14 77.2 28
  698.45 32.9 12
  699.14 26.9 10
  721.88 4.4 2
  740.22 15.0 5
  741.24 12.8 5
  764.06 10.3 4
  773.97 39.2 14
  779.14 6.1 2
  786.86 6.7 2
  787.65 8.4 3
  800.38 18.5 7
  803.99 9.5 3
//