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MassBank Record: MSBNK-Chubu_Univ-UT001570

Phosphatidylcholine 18:2-20:5 / 18:3-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 10.03; Exp: 1

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

ACCESSION: MSBNK-Chubu_Univ-UT001570
RECORD_TITLE: Phosphatidylcholine 18:2-20:5 / 18:3-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 10.03; 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. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

CH$NAME: Phosphatidylcholine 18:2-20:5 / 18:3-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C92H156N2O16P2
CH$EXACT_MASS: 1607.09301
CH$SMILES: CCCCCCCCCC/C=C\C/C=C\CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC.CCCCCCC/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC
CH$IUPAC: InChI=1S/2C46H78NO8P/c2*1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18-19,21-23,26-29,32-35,44H,6-15,17,20,24-25,30-31,36-43H2,1-5H3;10,12,16,18,22-23,26-29,32-35,44H,6-9,11,13-15,17,19-21,24-25,30-31,36-43H2,1-5H3/b18-16-,21-19-,23-22-,28-26-,29-27-,34-32-,35-33-;12-10-,18-16-,23-22-,28-26-,29-27-,34-32-,35-33-
CH$LINK: INCHIKEY FEZACRKYFXMAHY-MYAPYCJSSA-N
CH$LINK: PUBCHEM CID:134729236
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: 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$CHROMATOGRAPHY: RETENTION_TIME 10.21 min (in paper: 10 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 862.56/788.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0079030000-193458482a8b60dc356d
PK$ANNOTATION: m/z num type mass error(ppm) formula
  257.15 1 [fa(20:5)-H-CO2]- 257.2269259309 -298 C19H29-
  259.04 1 [fa(20:4)-H-CO2]- 259.2425759951 -780 C19H31-
  277.13 1 [fa(18:3)-H]- 277.2167551751 -312 C18H29O2-
  279.04 1 [fa(18:2)-H]- 279.2324052393 -688 C18H31O2-
  301.07 1 [fa(20:5)-H]- 301.2167551751 -486 C20H29O2-
  303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
  502.24 1 [lyso_PC(18:3,-)]- 502.2933643144 -105 C25H45NO7P-
  528.17 1 [lyso_PC(-,20:4)]- 528.3090143786 -262 C27H47NO7P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  257.15 202.3 330
  259.04 11.4 19
  277.13 67.7 110
  279.04 348.9 569
  301.07 613.0 999
  303.09 113.3 185
  485.81 20.3 33
  502.24 67.4 110
  504.00 200.0 326
  504.63 24.8 40
  525.74 14.9 24
  528.17 10.4 17
//

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