MassBank Record: UT002957



 Phosphatidylinositol lyso 18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.99; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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. J Chromatogr A (2010), doi:10.1016/j.chroma.2010.04.034 (in press)

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$LINK: CAS 106248-37-7 SP$SCIENTIFIC_NAME: Mus musculus SP$NAME: mouse SP$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 ) 333.02 1 [lyso PI(lyso,-)]- 333.0586729309 -115 C9H18O11P- 314.92 1 [lyso PI(lyso,-)-H2O]- 315.0481082446 -406 C9H16O10P- 283.10 1 [fa(18:0)-H]- 283.2637053677 -577 C18H35O2- 239.14 1 [fa(18:0)-H-CO2]- 239.2738761235 -559 C17H35- 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 //