MassBank Record: UT002272



 Phosphatidylcholine 16:0-18:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 25.38; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002272
RECORD_TITLE: Phosphatidylcholine 16:0-18:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 25.38; 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$NAME: Phosphatidylcholine 16:0-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C42H82NO8P CH$EXACT_MASS: 759.57781 CH$SMILES: O(C(=O)CCC=CCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29- 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 25.30 min (in paper: 25.4 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$FOCUSED_ION: PRECURSOR_M/Z 818.25/744.11 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0090000000-4d35b30484bbc01e3625 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 506.10 1 [lyso PC(-,18:1)]- 506.3246644428 -443 C25H49NO7P- 488.05 1 [lyso PC(-,18:1)-H2O]- 488.3140997565 -540 C25H47NO6P- 480.14 1 [lyso PC(16:0,-)]- 480.3090143786 -351 C23H47NO7P- 462.15 2 [lyso PC(-,18:1)-CO2]- 462.3348351986 -399 C24H49NO5P- [lyso PC(16:0,-)-H2O]- 462.2984496923 -320 C23H45NO6P- 281.12 1 [fa(18:1)-H]- 281.2480553035 -454 C18H33O2- 255.05 1 [fa(16:0)-H]- 255.2324052393 -714 C16H31O2- PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 223.83 516.8 2 241.85 79.8 1 255.05 64822.9 260 281.12 249148.2 999 337.23 210.7 1 462.15 2018.5 8 480.14 28226.5 113 488.05 1656.1 7 506.10 2150.5 9 673.00 232.3 1 //