MassBank Record: UT003029



 Phosphatidylcholine 18:1-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 18.94; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT003029
RECORD_TITLE: Phosphatidylcholine 18:1-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 18.94; 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$NAME: Phosphatidylcholine 18:1-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C44H82NO8P CH$EXACT_MASS: 783.57781 CH$SMILES: C(CCC=CCC=CCCCCCCCCCC)(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O CH$IUPAC: InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30-33,42H,6-24,26,28-29,34-41H2,1-5H3/b27-25-,32-30-,33-31- 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 18.70 min (in paper: 18.9 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$FOCUSED_ION: PRECURSOR_M/Z 842.59/768.24 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0059-0090010000-59763bc0b4bc585a32d0 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 504.14 1 [lyso PC(-,18:2)]- 504.3090143786 -334 C25H47NO7P- 488.10 1 [lyso PC(18:1,-)-H2O]- 488.3140997565 -437 C25H47NO6P- 486.12 1 [lyso PC(-,18:2)-H2O]- 486.2984496923 -366 C25H45NO6P- 462.24 1 [lyso PC(18:1,-)-CO2]- 462.3348351986 -204 C24H49NO5P- 281.14 1 [fa(18:1)-H]- 281.2480553035 -383 C18H33O2- 279.18 1 [fa(18:2)-H]- 279.2324052393 -187 C18H31O2- PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 223.92 54.9 4 243.39 20.2 1 253.08 18.9 1 255.14 119.2 8 256.21 65.4 4 257.28 56.6 4 259.41 39.1 3 260.31 50.6 3 261.16 48.5 3 263.30 6.4 1 279.18 14818.1 999 281.14 8289.1 559 281.76 41.5 3 303.06 203.0 14 304.06 415.5 28 305.20 165.3 11 306.95 77.5 5 417.37 29.9 2 432.49 14.2 1 462.24 7.9 1 480.05 33.4 2 481.28 99.5 7 482.19 27.8 2 486.12 155.0 10 488.10 273.0 18 504.14 462.8 31 506.02 2413.1 163 506.63 113.2 8 510.72 9.8 1 512.00 19.5 1 528.90 7.1 1 697.28 14.7 1 //