MassBank Record: UT003125

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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: 3

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

ACCESSION: UT003125
RECORD_TITLE: Phosphatidylcholine 17:0-18:1 / 16:0-19:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 29.80; Exp: 3
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$CHROMATOGRAPHY: RETENTION_TIME 29.84 min (in paper: 29.8 min)
AC$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$SPLASH: splash10-001i-0090100000-ae1a5dfc6240171d3939
PK$ANNOTATION: 506.19 1 [lyso_PC(-,18:1)]- 506.3246644428 -265 C25H49NO7P-
  255.05 1 [fa(16:0)-H]- 255.2324052393 -714 C16H31O2-
  269.17 1 [fa(17:0)-H]- 269.2480553035 -289 C17H33O2-
  281.06 1 [fa(18:1)-H]- 281.2480553035 -668 C18H33O2-
  295.15 1 [fa(19:1)-H]- 295.2637053677 -384 C19H35O2-
  476.09 2 [lyso_PC(-,19:1)-CO2]- 476.3504852628 -546 C25H51NO5P-
  488.36 1 [lyso_PC(-,18:1)-H2O]- 488.3140997565 94 C25H47NO6P-
  494.18 1 [lyso_PC(17:0,-)]- 494.3246644428 -292 C24H49NO7P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  223.51 5.2 2
  255.05 77.6 23
  269.17 1074.5 321
  281.06 3345.4 999
  281.73 10.0 3
  283.14 8.2 2
  295.15 82.2 25
  404.94 14.4 4
  476.09 36.0 11
  488.36 56.4 17
  492.06 20.6 6
  494.18 431.0 129
  506.19 38.9 12
  508.46 4.6 1
//