MassBank Record: UT002529



 Phosphatidylcholine 19:1-18:2; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 22.91; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002529
RECORD_TITLE: Phosphatidylcholine 19:1-18:2; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 22.91; Exp: 3
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$NAME: Phosphatidylcholine 19:1-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C45H84NO8P CH$EXACT_MASS: 797.59346 CH$SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O CH$IUPAC: InChI=1S/C45H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h26,28,31-34,43H,6-25,27,29-30,35-42H2,1-5H3/b28-26-,33-31-,34-32- 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 23.33 min (in paper: 22.9 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$FOCUSED_ION: PRECURSOR_M/Z 856.61 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00ls-0020350900-c7f92a8345631fea34f3 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 782.76 1 [PC(19:1,18:2)-CH3]- 782.5699800921 243 C44H81NO8P- 460.13 1 [lyso PC(-,18:2)-CO2]- 460.3191851344 -410 C24H47NO5P- PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 261.78 16.7 44 279.70 20.6 54 283.11 201.4 526 284.08 34.3 90 327.03 6.6 17 419.07 206.9 541 420.18 37.9 99 460.13 10.4 27 462.93 108.7 284 463.96 3.7 10 505.78 25.5 67 507.33 7.6 20 546.06 300.8 786 547.20 36.2 95 549.82 14.9 39 554.05 10.4 27 590.28 112.6 294 591.22 17.5 46 633.08 10.2 27 651.24 21.4 56 702.53 6.5 17 710.04 11.6 30 752.16 8.5 22 769.05 323.9 846 770.13 172.9 452 773.78 12.5 33 782.13 382.4 999 782.76 5.0 13 796.09 10.4 27 797.00 5.4 14 835.66 8.2 21 //