MassBank Record: UT002397



 Phosphatidylcholine 16:0-18:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 25.41; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002397
RECORD_TITLE: Phosphatidylcholine 16:0-18:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 25.41; 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$SAMPLE: brain
AC$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 25.31 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$FOCUSED_ION: PRECURSOR_M/Z 818.59/744.18 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-053r-0090000000-e2d4f6f7e02ef9985134 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 506.12 1 [lyso PC(-,18:1)]- 506.3246644428 -403 C25H49NO7P- 488.05 1 [lyso PC(-,18:1)-H2O]- 488.3140997565 -540 C25H47NO6P- 480.15 1 [lyso PC(16:0,-)]- 480.3090143786 -330 C23H47NO7P- 462.03 1 [lyso PC(16:0,-)-H2O]- 462.2984496923 -580 C23H45NO6P- 281.06 1 [fa(18:1)-H]- 281.2480553035 -668 C18H33O2- 255.07 1 [fa(16:0)-H]- 255.2324052393 -635 C16H31O2- 237.22 1 [fa(18:1)-H-CO2]- 237.2582260593 -160 C17H33- PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 223.82 94.1 1 237.22 212.3 1 241.77 562.1 3 255.07 146523.2 822 255.70 777.2 4 281.06 178059.6 999 281.92 41.8 1 326.53 127.5 1 390.44 190.5 1 406.30 90.9 1 462.03 1999.5 11 462.64 194.3 1 480.15 14765.4 83 488.05 2767.8 16 506.12 24954.2 140 //