MassBank Record: UT002215



 Phosphatidylinositol 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.54; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002215
RECORD_TITLE: Phosphatidylinositol 16:0-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.54; 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$SAMPLE: brain
AC$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 19.88 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-0020090000-edb4eb6ae2b0217d5192 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 835.26 1 [PI(16:0,18:1)-H]- 835.5336541653 -327 C43H80O13P- 817.32 1 [PI(16:0,18:1)-H-H2O]- 817.523089479 -247 C43H78O12P- 597.01 1 [lyso PI(-,18:1)]- 597.3039885802 -491 C27H50O12P- 579.15 1 [lyso PI(-,18:1)-H2O]- 579.2934238939 -247 C27H48O11P- 571.05 1 [lyso PI(16:0,-)]- 571.288338516 -416 C25H48O12P- 553.12 2 [lyso PI(-,18:1)-CO2]- 553.314159336 -350 C26H50O10P- [lyso PI(16:0,-)-H2O]- 553.2777738297 -284 C25H46O11P- 281.11 1 [fa(18:1)-H]- 281.2480553035 -490 C18H33O2- 255.14 1 [fa(16:0)-H]- 255.2324052393 -361 C16H31O2- PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 240.91 1639.4 91 241.82 73.2 4 255.14 3215.7 178 256.08 395.7 22 257.08 55.9 3 258.97 226.7 13 281.11 3967.1 220 282.34 733.1 41 296.80 1765.3 98 297.76 172.1 10 298.83 305.0 17 314.89 506.6 28 390.98 3112.8 172 391.96 465.1 26 408.94 133.2 7 410.22 49.5 3 417.13 2923.4 162 418.04 419.7 23 420.30 29.6 2 428.12 75.4 4 435.44 62.5 3 497.28 22.9 1 523.26 24.7 1 525.01 1559.4 86 526.17 395.0 22 553.12 18047.6 999 554.16 4325.7 239 561.12 18.0 1 571.05 913.6 51 572.09 463.3 26 579.15 15092.4 835 580.08 3770.8 209 597.01 515.6 29 598.06 215.5 12 607.07 881.0 49 608.22 189.1 10 639.19 28.5 2 652.91 12.9 1 673.07 239.0 13 674.15 24.2 1 747.73 271.0 15 748.56 112.0 6 804.44 25.2 1 817.32 71.7 4 834.34 74.7 4 835.26 445.1 25 //