ACCESSION: MSBNK-Chubu_Univ-UT001645
RECORD_TITLE: Phosphatidylcholine 14:0-16:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 19.51; 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$NAME: Phosphatidylcholine 14:0-16:0
CH$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.53 min (in paper: 19.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 764.52/690.22
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a6r-0090100000-d6de9dbf4c6b53fabf7d
PK$ANNOTATION: m/z num type mass error(ppm) formula
  227.17 1 [fa(14:0)-H]- 227.2011051109 -136 C14H27O2-
  255.08 1 [fa(16:0)-H]- 255.2324052393 -596 C16H31O2-
  434.21 1 [lyso_PC(14:0,-)-H2O]- 434.2671495639 -131 C21H41NO6P-
  452.00 1 [lyso_PC(14:0,-)]- 452.2777142502 -613 C21H43NO7P-
  462.23 1 [lyso_PC(-,16:0)-H2O]- 462.2984496923 -147 C23H45NO6P-
  480.21 1 [lyso_PC(-,16:0)]- 480.3090143786 -205 C23H47NO7P-
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  224.01 21.1 9
  227.17 2274.9 971
  255.08 2339.9 999
  405.87 21.6 9
  434.21 27.3 12
  452.00 98.4 42
  461.56 44.0 19
  462.23 82.5 35
  480.21 314.1 134
//