ACCESSION: MSBNK-Chubu_Univ-UT002812
RECORD_TITLE: Phosphatidylcholine lyso 14:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 1.93; 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$NAME: Phosphatidylcholine lyso 14:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoacylglycerophosphocholines
CH$FORMULA: C₂₂H₄₆NO₇P
CH$EXACT_MASS: 467.30119
CH$SMILES: CCCCCCCCCCCCCC(=O)OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3
CH$LINK: CAS 13699-45-1
CH$LINK: INCHIKEY IGZPHNNYPPAPLA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:22472194
SP$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$CHROMATOGRAPHY: RETENTION_TIME 1.97 min (in paper: 1.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 526.31
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0002900000-66af9a36a4e62c7f355c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  452.02 1 [PC(lyso,14:0)-CH3]- 452.2777142502 -569 C21H43NO7P-
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  189.06 16.7 6
  200.65 26.0 10
  214.06 17.5 7
  223.15 24.5 9
  229.20 11.2 4
  230.31 9.3 4
  231.49 16.5 6
  279.89 13.9 5
  282.90 9.1 4
  284.06 80.9 31
  285.17 55.7 21
  286.02 24.7 10
  302.69 124.7 48
  327.12 14.3 6
  328.20 69.7 27
  329.13 438.6 169
  330.23 34.7 13
  362.99 27.0 10
  363.66 11.2 4
  397.04 15.7 6
  411.28 11.2 4
  416.62 12.9 5
  421.96 9.5 4
  424.64 10.5 4
  426.27 10.5 4
  428.03 12.9 5
  444.46 18.3 7
  452.02 2591.0 999
  452.67 14.6 6
  465.24 12.7 5
  467.54 20.2 8
  493.55 20.0 8
  501.82 7.7 3
//