MassBank Record: UT001246



 Phosphatidylinositol lyso 18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.13; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001246
RECORD_TITLE: Phosphatidylinositol lyso 18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.13; Exp: 1
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$NAME: Phosphatidylinositol lyso 18:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Monoacylglycerophosphoinositols CH$FORMULA: C27H51O12P CH$EXACT_MASS: 598.31181 CH$SMILES: O(P(O)(=O)OCC(CO)OC(=O)CCC=CCCCCCCCCCCCCC)C(C1O)C(C(C(C1O)O)O)O CH$IUPAC: InChI=1S/C27H51O12P/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/h14-15,20,22-28,30-34H,2-13,16-19H2,1H3,(H,35,36)/b15-14-/t20?,22-,23-,24+,25-,26-,27-/m1/s1 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 2.16 min (in paper: 2.1 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$FOCUSED_ION: PRECURSOR_M/Z 597.30 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00lu-0091331000-15103cc1a19cc886c65b PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 315.09 1 [lyso PI(lyso,-)-H2O]- 315.0481082446 133 C9H16O10P- 281.16 1 [fa(18:1)-H]- 281.2480553035 -312 C18H33O2- PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 240.75 58.5 736 281.16 79.4 999 282.30 17.9 225 289.78 10.6 133 315.09 12.4 156 391.32 11.7 147 417.05 54.4 684 455.10 13.5 170 505.38 10.0 126 514.46 10.6 133 523.19 9.5 120 554.42 15.4 194 565.18 6.6 83 569.73 10.6 133 598.92 7.8 98 602.72 28.6 360 //