ACCESSION: MSBNK-Chubu_Univ-UT001977
RECORD_TITLE: Phosphatidylinositol 18:0-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.76; 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$NAME: Phosphatidylinositol 18:0-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols
CH$FORMULA: C49H85O13P
CH$EXACT_MASS: 912.57278
CH$SMILES: O(P(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O)C(C1O)C(C(C(C1O)O)O)O
CH$IUPAC: InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-,34-32-/t41?,44-,45-,46+,47-,48-,49-/m1/s1
CH$LINK: CAS 106140-18-5
CH$LINK: INCHIKEY MQRZIONTIPBTLX-SGZUTDQTSA-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$CHROMATOGRAPHY: RETENTION_TIME 20.48 min (in paper: 20.8 min)
AC$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 911.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0051592000-b9fa4650fca69a4087a4
PK$ANNOTATION: m/z num type mass error(ppm) formula
  283.18 1 [fa(18:0)-H]- 283.2637053677 -295 C18H35O2-
  285.36 1 [fa(22:5)-H-CO2]- 285.2582260593 357 C21H33-
  329.24 1 [fa(22:5)-H]- 329.2480553035 -23 C22H33O2-
  581.04 1 [lyso_PI(18:0,-)-H2O]- 581.3090739581 -462 C27H50O11P-
  627.07 1 [lyso_PI(-,22:5)-H2O]- 627.2934238939 -355 C31H48O11P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  258.92 16.1 41
  283.18 227.6 582
  283.96 8.6 22
  285.36 37.3 95
  296.91 39.5 101
  309.33 5.0 13
  329.24 69.4 178
  330.07 18.0 46
  419.05 188.3 482
  420.07 20.2 52
  445.19 4.7 12
  465.04 71.7 183
  465.79 6.4 16
  564.87 5.3 14
  581.04 390.5 999
  581.98 57.2 146
  599.00 39.4 101
  599.92 17.3 44
  627.07 125.3 321
  628.21 25.1 64
//
