MassBank Record: UT003021



 Phosphatidylcholine 18:0-18:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 33.72; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT003021
RECORD_TITLE: Phosphatidylcholine 18:0-18:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 33.72; 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$NAME: Phosphatidylcholine 18:0-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C44H86NO8P CH$EXACT_MASS: 787.60911 CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C44H86NO8P/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/h31,33,42H,6-30,32,34-41H2,1-5H3/b33-31- 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 33.81 min (in paper: 33.7 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$FOCUSED_ION: PRECURSOR_M/Z 846.62/772.12 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0090010000-4af0b9c85c8b7f91d7f5 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 508.09 1 [lyso PC(18:0,-)]- 508.340314507 -491 C25H51NO7P- 490.35 1 [lyso PC(18:0,-)-H2O]- 490.3297498207 41 C25H49NO6P- 488.09 1 [lyso PC(-,18:1)-H2O]- 488.3140997565 -458 C25H47NO6P- 283.12 1 [fa(18:0)-H]- 283.2637053677 -506 C18H35O2- 281.10 1 [fa(18:1)-H]- 281.2480553035 -525 C18H33O2- PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 223.96 9.9 1 255.09 8.8 1 265.05 54.9 3 281.10 19866.4 999 281.73 119.0 6 283.12 6666.4 335 283.76 25.5 1 488.09 188.0 9 489.65 112.7 6 490.35 35.5 2 505.99 308.7 16 508.09 3066.9 154 508.76 19.8 1 //