ACCESSION: MSBNK-Chubu_Univ-UT002957
RECORD_TITLE: Phosphatidylinositol lyso 18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.99; 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$NAME: Phosphatidylinositol lyso 18:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Monoacylglycerophosphoinositols
CH$FORMULA: C₂₇H₅₃O₁₂P
CH$EXACT_MASS: 600.32746
CH$SMILES: O(P(O)(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC)C(C1O)C(C(C(C1O)O)O)O
CH$IUPAC: InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)38-20(18-28)19-37-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/t20?,22-,23-,24+,25-,26-,27-/m1/s1
CH$LINK: CAS 106248-37-7
CH$LINK: INCHIKEY AGVRWBBFKKEVAX-WAPMBQLLSA-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$CHROMATOGRAPHY: RETENTION_TIME 2.98 min (in paper: 3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 599.32
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00lr-0092300000-90cc470bebc73e3386f5
PK$ANNOTATION: m/z num type mass error(ppm) formula
  239.14 1 [fa(18:0)-H-CO2]- 239.2738761235 -559 C17H35-
  283.10 1 [fa(18:0)-H]- 283.2637053677 -577 C18H35O2-
  314.92 1 [lyso_PI(lyso,-)-H2O]- 315.0481082446 -406 C9H16O10P-
  333.02 1 [lyso_PI(lyso,-)]- 333.0586729309 -115 C9H18O11P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  222.88 84.5 37
  234.67 6.6 3
  239.14 4.2 2
  240.84 1202.7 527
  241.95 17.8 8
  283.10 2280.4 999
  284.14 284.4 125
  314.92 927.5 406
  315.94 34.9 15
  333.02 42.8 19
  370.87 26.3 12
  419.03 1385.0 607
  419.97 144.4 63
  421.08 9.9 4
  437.16 22.6 10
  464.96 7.0 3
  554.96 9.9 4
  571.00 13.0 6
  583.93 11.8 5
//