ACCESSION: MSBNK-Chubu_Univ-UT002815
RECORD_TITLE: Phosphatidylcholine lyso 17:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 3.11; 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$NAME: Phosphatidylcholine lyso 17:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoacylglycerophosphocholines
CH$FORMULA: C₂₅H₅₂NO₇P
CH$EXACT_MASS: 509.34814
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3
CH$LINK: CAS 68659-01-8
CH$LINK: INCHIKEY ODFZXVWAVNPFPM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:22472203
SP$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$CHROMATOGRAPHY: RETENTION_TIME 3.15 min (in paper: 3.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 568.36
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0006-0000900000-ca175290ee0cb61c0fc2
PK$ANNOTATION: m/z num type mass error(ppm) formula
  494.15 1 [PC(lyso,17:0)-CH3]- 494.3246644428 -352 C24H49NO7P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  243.15 13.7 24
  386.76 8.9 16
  388.50 12.8 23
  396.80 5.8 10
  427.07 17.7 31
  453.76 13.4 24
  477.91 11.7 21
  480.83 46.3 82
  485.95 11.5 20
  494.15 566.3 999
  494.76 3.0 5
  504.66 17.7 31
  508.46 21.2 37
  532.29 4.1 7
  537.02 26.8 47
//