MassBank Record: UT001987



 Phosphatidylinositol lyso 18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.96; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001987
RECORD_TITLE: Phosphatidylinositol lyso 18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.96; 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. 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: 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$CHROMATOGRAPHY: RETENTION_TIME 2.96 min (in paper: 3 min) AC$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$SPLASH: splash10-00lr-0093300000-1c7a44b7a2f2d63f64b7 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 581.10 1 [PI(lyso,18:0)-H-H2O]- 581.3090739581 -359 C27H50O11P- 555.21 1 [PI(lyso,18:0)-H-CO2]- 555.3298094002 -215 C26H52O10P- 314.88 1 [lyso PI(lyso,-)-H2O]- 315.0481082446 -533 C9H16O10P- 283.17 1 [fa(18:0)-H]- 283.2637053677 -330 C18H35O2- PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 222.84 59.2 41 234.60 17.9 12 240.86 483.8 337 241.92 22.9 16 283.17 1434.6 999 284.12 160.4 112 302.86 15.3 11 314.88 724.4 504 315.94 50.0 35 332.72 34.2 24 333.40 15.6 11 419.11 858.0 597 420.17 6.6 5 422.97 10.6 7 423.69 5.5 4 437.13 22.0 15 441.58 14.9 10 524.08 6.1 4 525.08 4.4 3 525.87 4.9 3 555.21 15.6 11 581.10 7.8 5 //