MassBank Record: UT001025



 Phosphatidylcholine 16:1-18:3; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 10.97; Exp: 1 
Mass Spectrum
Chemical Structure

ACCESSION: UT001025
RECORD_TITLE: Phosphatidylcholine 16:1-18:3; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 10.97; 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$NAME: Phosphatidylcholine 16:1-18:3 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C42H76NO8P CH$EXACT_MASS: 753.53085 CH$SMILES: C(COC(=O)CCC=CCCCCCCCCCCC)(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCCCCCCC CH$IUPAC: InChI=1S/C42H76NO8P/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/h18,20,23,25,28-31,40H,6-17,19,21-22,24,26-27,32-39H2,1-5H3/b20-18-,25-23-,30-28-,31-29-
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 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 10.47 min (in paper: 11 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$FOCUSED_ION: PRECURSOR_M/Z 812.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-000i-0000000900-0c2f7fec4f2d8c9edc20 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 277.26 1 [fa(18:3)-H]- 277.2167551751 156 C18H29O2- PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 277.26 23.0 27 303.12 10.8 13 304.03 9.8 12 449.42 10.4 12 496.96 18.3 22 500.16 10.4 12 711.80 5.3 6 724.27 12.0 14 738.06 835.8 999 753.42 4.2 5 761.87 15.0 18 762.59 51.8 62 770.10 8.1 10 780.31 21.3 25 //