MassBank Record: UT001964



 Phosphatidylinositol 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.98; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001964
RECORD_TITLE: Phosphatidylinositol 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.98; 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$NAME: Phosphatidylinositol 16:0-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoinositols; Diacylglycerophosphoinositols CH$FORMULA: C43H81O13P CH$EXACT_MASS: 836.54148 CH$SMILES: C(CCC(=O)OCC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OC(C1O)C(C(C(C1O)O)O)O)(O)=O)CCCCCCCCCCCC CH$IUPAC: InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h26,28,35,38-43,46-50H,3-25,27,29-34H2,1-2H3,(H,51,52)/b28-26-/t35?,38-,39-,40+,41-,42-,43-/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 20.01 min (in paper: 20 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$FOCUSED_ION: PRECURSOR_M/Z 835.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udl-0085190000-de3caa4be3956e4cf3cc PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 597.35 1 [lyso PI(-,18:1)]- 597.3039885802 77 C27H50O12P- 571.14 1 [lyso PI(16:0,-)]- 571.288338516 -259 C25H48O12P- 553.03 2 [lyso PI(-,18:1)-CO2]- 553.314159336 -513 C26H50O10P- [lyso PI(16:0,-)-H2O]- 553.2777738297 -447 C25H46O11P- 281.19 1 [fa(18:1)-H]- 281.2480553035 -205 C18H33O2- 254.97 1 [fa(16:0)-H]- 255.2324052393 -1027 C16H31O2- PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 240.79 87.5 280 242.02 19.7 63 254.97 148.5 475 255.97 21.5 69 281.19 112.2 359 282.13 17.5 56 296.87 48.3 155 390.97 226.7 726 391.82 44.4 142 408.77 10.2 33 417.14 56.2 180 438.26 6.1 20 465.26 8.0 26 497.13 9.6 31 553.03 312.1 999 554.01 26.7 85 571.14 53.7 172 571.93 14.5 46 578.95 34.3 110 579.72 7.8 25 597.35 7.2 23 673.07 24.5 78 743.56 10.0 32 748.10 23.6 76 788.96 10.2 33 //