ACCESSION: MSBNK-Chubu_Univ-UT001555
RECORD_TITLE: Phosphatidylcholine 18:0-16:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 35.78; 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$NAME: Phosphatidylcholine 18:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₂H₈₄NO₈P
CH$EXACT_MASS: 761.59346
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
CH$LINK: PUBCHEM CID:10190708
SP$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$CHROMATOGRAPHY: RETENTION_TIME 35.83 min (in paper: 35.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 820.61/746.12
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0090010000-b760c97a7f768274ce77
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.08 1 [fa(16:0)-H]- 255.2324052393 -596 C16H31O2-
  283.06 1 [fa(18:0)-H]- 283.2637053677 -718 C18H35O2-
  480.20 1 [lyso_PC(-,16:0)]- 480.3090143786 -226 C23H47NO7P-
  490.12 1 [lyso_PC(18:0,-)-H2O]- 490.3297498207 -427 C25H49NO6P-
  508.13 1 [lyso_PC(18:0,-)]- 508.340314507 -413 C25H51NO7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  224.05 19.7 2
  237.24 7.7 1
  241.99 32.7 4
  255.08 8353.0 999
  255.83 10.4 1
  274.60 7.1 1
  283.06 4549.0 544
  283.70 36.5 4
  419.13 10.5 1
  433.68 6.0 1
  461.80 87.0 10
  462.67 10.5 1
  480.20 257.3 31
  490.12 205.3 25
  506.86 9.4 1
  508.13 1497.0 179
  675.50 10.2 1
//