MassBank Record: UT002296

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Phosphatidylcholine 18:0-16:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 35.78; Exp: 2

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

ACCESSION: UT002296
RECORD_TITLE: Phosphatidylcholine 18:0-16:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 35.78; 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$NAME: Phosphatidylcholine 18:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C42H84NO8P
CH$EXACT_MASS: 761.59346000000005005858838558197021484375
CH$SMILES: C(CCCCCC)CCCCCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3
CH$LINK: CAS 10589-48-7
CH$LINK: INCHIKEY BYSIMVBIJVBVPA-UHFFFAOYSA-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: 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: 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$CHROMATOGRAPHY: RETENTION_TIME 35.90 min (in paper: 35.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 820.61/746.17
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a59-0090000000-c946aa0017c3ecc3e801
PK$ANNOTATION: 508.17 1 [lyso_PC(18:0,-)]- 508.340314507 -334 C25H51NO7P-
  255.03 1 [fa(16:0)-H]- 255.2324052393 -792 C16H31O2-
  283.14 1 [fa(18:0)-H]- 283.2637053677 -436 C18H35O2-
  480.12 1 [lyso_PC(-,16:0)]- 480.3090143786 -393 C23H47NO7P-
  490.05 1 [lyso_PC(18:0,-)-H2O]- 490.3297498207 -570 C25H49NO6P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  223.87 16.3 3
  255.03 6465.8 999
  255.68 28.6 4
  274.90 6.5 1
  283.14 4119.3 636
  283.76 19.2 3
  461.99 147.2 23
  480.12 213.5 33
  490.05 75.8 12
  508.17 1034.4 160
  675.28 11.5 2
//