ACCESSION: MSBNK-Chubu_Univ-UT002749
RECORD_TITLE: Phosphatidylcholine 14:0-16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.51; 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$NAME: Phosphatidylcholine 14:0-16:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₃₈H₇₆NO₈P
CH$EXACT_MASS: 705.53085
CH$SMILES: [O-1]P(=O)(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCC)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3
CH$LINK: INCHIKEY RFVFQQWKPSOBED-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10169024
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$CHROMATOGRAPHY: RETENTION_TIME 19.17 min (in paper: 19.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 764.55
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0006-0011009000-e2a3f87c7e8b47f667f5
PK$ANNOTATION: m/z num type mass error(ppm) formula
  227.06 1 [fa(14:0)-H]- 227.2011051109 -620 C14H27O2-
  255.05 1 [fa(16:0)-H]- 255.2324052393 -714 C16H31O2-
  452.14 1 [lyso_PC(14:0,-)]- 452.2777142502 -303 C21H43NO7P-
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  227.06 12.8 1
  255.05 65.0 6
  256.36 34.1 3
  259.24 81.7 8
  281.16 929.3 88
  282.11 60.5 6
  285.00 25.6 2
  303.07 1683.8 159
  304.20 227.9 21
  327.29 11.5 1
  328.00 11.5 1
  404.08 7.5 1
  435.96 32.2 3
  436.99 7.5 1
  452.14 36.9 3
  460.08 5.4 1
  465.92 10.9 1
  478.25 468.0 44
  479.10 82.4 8
  482.07 21.7 2
  485.05 5.2 1
  500.02 34.0 3
  524.14 12.8 1
  525.23 4.2 1
  562.01 13.7 1
  618.94 5.8 1
  675.57 7.5 1
  690.14 10594.2 999
  690.85 49.3 5
  705.17 95.2 9
  725.24 15.5 1
  749.70 17.7 2
  765.47 16.7 2
//