MassBank Record: UT001666

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Phosphatidylcholine 17:0-18:1 / 16:0-19:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 29.80; Exp: 1

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

ACCESSION: UT001666
RECORD_TITLE: Phosphatidylcholine 17:0-18:1 / 16:0-19:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 29.80; 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$NAME: Phosphatidylcholine 17:0-18:1 / 16:0-19:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C86H168N2O16P2
CH$EXACT_MASS: 1547.18690999999989799107424914836883544921875
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\CCCCCCCCCCCCC.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/2C43H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h2*30,32,41H,6-29,31,33-40H2,1-5H3/b2*32-30-
CH$LINK: INCHIKEY DKJGMIGXHNBMND-SLIPDVOTSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30%
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 29.68 min (in paper: 29.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 832.61/758.13
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0090000000-4475b4b008eda85e5bcc
PK$ANNOTATION: 506.08 1 [lyso_PC(-,18:1)]- 506.3246644428 -482 C25H49NO7P-
  255.18 1 [fa(16:0)-H]- 255.2324052393 -204 C16H31O2-
  269.16 1 [fa(17:0)-H]- 269.2480553035 -326 C17H33O2-
  281.20 1 [fa(18:1)-H]- 281.2480553035 -170 C18H33O2-
  295.16 1 [fa(19:1)-H]- 295.2637053677 -350 C19H35O2-
  476.22 2 [lyso_PC(-,19:1)-CO2]- 476.3504852628 -273 C25H51NO5P-
  494.52 1 [lyso_PC(17:0,-)]- 494.3246644428 395 C24H49NO7P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  224.03 9.0 4
  241.07 14.8 7
  255.18 14.8 7
  266.75 8.1 4
  269.16 736.7 337
  269.76 3.0 1
  281.20 2183.4 999
  282.28 18.6 9
  295.16 119.5 55
  295.79 23.6 11
  476.22 35.8 16
  487.94 7.9 4
  493.91 197.4 90
  494.52 70.0 32
  506.08 57.3 26
//