ACCESSION: MSBNK-Chubu_Univ-UT002784
RECORD_TITLE: Phosphatidylcholine 18:0-22:4; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 31.07; 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$NAME: Phosphatidylcholine 18:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₈H₈₈NO₈P
CH$EXACT_MASS: 837.62476
CH$SMILES: C(C(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h20,22,24-25,29,31,35,37,46H,6-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/b22-20-,25-24-,31-29-,37-35-
CH$LINK: INCHIKEY FNYFFQAOWZRPMR-TZYRSRCUSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 31.40 min (in paper: 31.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 896.64
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00di-0000020090-694a37cd6f58d40bf230
PK$ANNOTATION: m/z num type mass error(ppm) formula
  896.37 1 [PC(18:0,22:4)+CH3COO]- 896.6380596573 -298 C50H91NO10P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  338.30 17.8 38
  503.22 7.0 15
  505.25 17.6 38
  525.26 10.4 22
  541.27 7.6 16
  557.94 51.3 111
  568.09 14.5 31
  586.43 9.3 20
  587.22 8.7 19
  622.16 39.8 86
  777.29 7.0 15
  783.14 12.4 27
  810.94 6.5 14
  822.17 462.8 999
  836.42 22.9 49
  837.47 8.7 19
  878.06 5.9 13
  879.15 26.3 57
  896.37 13.2 28
//