MassBank Record: UT001553



 Phosphatidylcholine 17:1-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 16.00; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001553
RECORD_TITLE: Phosphatidylcholine 17:1-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 16.00; 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$NAME: Phosphatidylcholine 17:1-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C43H80NO8P CH$EXACT_MASS: 769.56216 CH$SMILES: C(COP(OCC(COC(=O)CCC=CCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C CH$IUPAC: InChI=1S/C43H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,29-32,41H,6-23,25,27-28,33-40H2,1-5H3/b26-24-,31-29-,32-30- 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 MS3 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 16.30 min (in paper: 16 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$FOCUSED_ION: PRECURSOR_M/Z 828.58/754.16 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0090100000-6a8bf6dfb1fdcb76d1a7 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 492.08 1 [lyso PC(17:1,-)]- 492.3090143786 -464 C24H47NO7P- 486.26 1 [lyso PC(-,18:2)-H2O]- 486.2984496923 -78 C25H45NO6P- 474.40 1 [lyso PC(17:1,-)-H2O]- 474.2984496923 214 C24H45NO6P- 279.11 1 [fa(18:2)-H]- 279.2324052393 -437 C18H31O2- 267.07 1 [fa(17:1)-H]- 267.2324052393 -607 C17H31O2- PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 265.02 27.9 22 267.07 350.3 281 279.11 1243.3 999 281.19 84.0 67 288.89 26.8 22 290.25 12.6 10 474.40 29.1 23 486.26 7.5 6 490.01 19.3 16 492.08 163.5 131 //