MassBank Record: UT001475



 Phosphatidylinositol 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.54; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001475
RECORD_TITLE: Phosphatidylinositol 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.54; 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$NAME: Phosphatidylinositol 16:0-18:1 CH$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$SAMPLE: brain
AC$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 19.73 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: splash10-0ufr-0010090000-0168e56c393d27877621 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 835.28 1 [PI(16:0,18:1)-H]- 835.5336541653 -303 C43H80O13P- 597.08 1 [lyso PI(-,18:1)]- 597.3039885802 -374 C27H50O12P- 579.11 1 [lyso PI(-,18:1)-H2O]- 579.2934238939 -316 C27H48O11P- 571.06 1 [lyso PI(16:0,-)]- 571.288338516 -399 C25H48O12P- 553.08 2 [lyso PI(-,18:1)-CO2]- 553.314159336 -422 C26H50O10P- [lyso PI(16:0,-)-H2O]- 553.2777738297 -356 C25H46O11P- 281.05 1 [fa(18:1)-H]- 281.2480553035 -703 C18H33O2- 255.09 1 [fa(16:0)-H]- 255.2324052393 -557 C16H31O2- PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 240.76 2941.5 74 242.02 208.2 5 255.09 4692.8 118 256.09 445.0 11 256.84 135.5 3 258.72 150.4 4 281.05 5212.8 131 281.99 979.1 25 296.90 2357.4 59 298.86 793.9 20 299.85 61.7 2 311.58 52.8 1 314.79 431.0 11 316.13 51.4 1 390.94 6102.9 154 392.09 763.6 19 409.13 300.3 8 409.97 99.6 3 413.00 81.5 2 417.08 3822.3 96 418.22 290.9 7 434.98 181.7 5 461.08 24.4 1 464.10 36.9 1 522.22 222.5 6 523.22 116.4 3 524.99 1231.8 31 525.88 182.3 5 553.08 39682.5 999 554.09 8130.7 205 571.06 1539.2 39 572.18 247.4 6 579.11 31221.2 786 580.11 7957.0 200 597.08 980.1 25 598.05 231.7 6 607.05 1016.9 26 608.28 295.4 7 667.44 36.9 1 673.30 99.0 2 747.88 85.6 2 834.19 36.9 1 835.28 879.3 22 835.95 39.3 1 //