MassBank Record: UT001317



 Phosphatidylcholine 18:1-18:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 24.60; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001317
RECORD_TITLE: Phosphatidylcholine 18:1-18:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 24.60; 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$NAME: Phosphatidylcholine 18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C44H84NO8P CH$EXACT_MASS: 785.59346 CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O CH$IUPAC: InChI=1S/C44H84NO8P/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/h30-33,42H,6-29,34-41H2,1-5H3/b32-30-,33-31- CH$LINK: CAS 74493-29-1 SP$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: brain
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$CHROMATOGRAPHY: RETENTION_TIME 24.39 min (in paper: 24.6 min) AC$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 844.61 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00di-0000000900-7355a5253384165e2071 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 770.85 1 [PC(18:1,18:1)-CH3]- 770.5699800921 363 C43H81NO8P- 506.14 2 [lyso PC(-,18:1)]- 506.3246644428 -364 C25H49NO7P- [lyso PC(18:1,-)]- 506.3246644428 -364 C25H49NO7P- 281.27 1 [fa(18:1)-H]- 281.2480553035 78 C18H33O2- PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 281.27 391.9 9 502.03 6.2 1 506.14 29.0 1 548.13 4.4 1 548.98 18.6 1 580.12 21.3 1 699.10 8.7 1 725.17 28.6 1 760.29 9.9 1 762.01 142.8 3 770.16 43258.1 999 770.85 174.0 4 784.94 289.3 7 785.68 8.8 1 808.38 7.4 1 //