MassBank Record: UT002229



 Phosphatidylinositol lyso 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.13; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002229
RECORD_TITLE: Phosphatidylinositol lyso 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.13; 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$NAME: Phosphatidylinositol lyso 16:0 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Monoacylglycerophosphoinositols CH$FORMULA: C25H49O12P CH$EXACT_MASS: 572.29616 CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OC(C(O)1)C(O)C(O)C(O)C(O)1 CH$IUPAC: InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18?,20-,21-,22+,23-,24-,25-/m1/s1 CH$LINK: CAS 106182-21-2 SP$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$CHROMATOGRAPHY: RETENTION_TIME 2.16 min (in paper: 2.1 min) AC$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 571.29 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4l-0094210000-12b030c94c20d1eaba24 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 527.23 1 [PI(lyso,16:0)-H-CO2]- 527.2985092718 -129 C24H48O10P- 314.81 1 [lyso PI(lyso,-)-H2O]- 315.0481082446 -755 C9H16O10P- 255.04 1 [fa(16:0)-H]- 255.2324052393 -753 C16H31O2- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 240.90 130.1 443 241.86 22.7 77 255.04 293.1 999 255.92 37.5 128 312.96 5.0 17 314.81 128.0 436 355.11 13.3 45 390.90 90.2 307 428.95 38.5 131 454.86 13.4 46 481.39 30.9 105 488.38 4.9 17 489.80 21.2 72 510.82 31.4 107 512.54 5.5 19 527.23 8.2 28 538.96 9.8 33 543.38 11.6 40 556.58 11.1 38 //