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MassBank Record: MSBNK-Chubu_Univ-UT002311

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

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

ACCESSION: MSBNK-Chubu_Univ-UT002311
RECORD_TITLE: Phosphatidylcholine 18:2-20:5 / 18:3-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 10.03; 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$NAME: Phosphatidylcholine 18:2-20:5 / 18:3-20:4
CH$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$FOCUSED_ION: PRECURSOR_M/Z 862.56/788.09
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0ufr-0089030000-d9959c8b1b2de487084f
PK$ANNOTATION: m/z num type mass error(ppm) formula
  257.15 1 [fa(20:5)-H-CO2]- 257.2269259309 -298 C19H29-
  259.15 1 [fa(20:4)-H-CO2]- 259.2425759951 -356 C19H31-
  276.97 1 [fa(18:3)-H]- 277.2167551751 -889 C18H29O2-
  279.19 1 [fa(18:2)-H]- 279.2324052393 -151 C18H31O2-
  301.16 1 [fa(20:5)-H]- 301.2167551751 -187 C20H29O2-
  303.14 1 [fa(20:4)-H]- 303.2324052393 -304 C20H31O2-
  486.23 1 [lyso_PC(18:2,-)-H2O]- 486.2984496923 -140 C25H45NO6P-
  502.01 1 [lyso_PC(18:3,-)]- 502.2933643144 -563 C25H45NO7P-
  504.13 1 [lyso_PC(18:2,-)]- 504.3090143786 -354 C25H47NO7P-
  526.19 1 [lyso_PC(-,20:5)]- 526.2933643144 -195 C27H45NO7P-
  528.01 1 [lyso_PC(-,20:4)]- 528.3090143786 -565 C27H47NO7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  241.94 6.2 10
  257.15 88.9 137
  259.15 40.1 62
  276.97 98.5 152
  279.19 515.4 794
  301.16 648.5 999
  303.14 141.1 217
  486.23 3.8 6
  502.01 64.8 100
  504.13 201.1 310
  525.57 21.6 33
  526.19 8.8 14
  528.01 39.4 61
//

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