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MassBank Record: MSBNK-Chubu_Univ-UT002070

Phosphatidylcholine alkenyl 16:0-18:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 29.15; Exp: 2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT002070
RECORD_TITLE: Phosphatidylcholine alkenyl 16:0-18:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 29.15; 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. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylcholine alkenyl 16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; 1Z-alkenyl,2-acylglycerophosphocholines
CH$FORMULA: C42H82NO7P
CH$EXACT_MASS: 743.58289
CH$SMILES: C(C=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCCCCCCCCCCCCCC)CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h29,31,34,37,41H,6-28,30,32-33,35-36,38-40H2,1-5H3/b31-29-,37-34+
CH$LINK: INCHIKEY BKVSUCOFPMXRFF-ZTIAWKCXSA-N
SP$SCIENTIFIC_NAME: Mus musculus
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$CHROMATOGRAPHY: RETENTION_TIME 29.36 min (in paper: 29.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 802.60
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0000000900-1e8e966e50d216e33f82
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.18 1 [fa(18:1)-H]- 281.2480553035 -241 C18H33O2-
  464.08 1 [lyso_PC(alkenyl-16:0,-)]- 464.3140997565 -503 C23H47NO6P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  281.18 34.8 10
  284.45 7.6 2
  307.25 22.6 7
  328.30 11.9 4
  329.33 14.0 4
  358.14 7.0 2
  388.06 9.3 3
  464.08 21.6 6
  472.07 11.8 4
  490.07 20.3 6
  662.75 50.7 15
  717.79 7.0 2
  722.46 34.8 10
  726.47 10.1 3
  728.14 3364.9 999
  729.01 44.4 13
  729.63 15.3 5
  741.80 11.8 4
//

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