ACCESSION: MSBNK-Chubu_Univ-UT001022
RECORD_TITLE: Phosphatidylcholine 16:1-16:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 12.29; 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$NAME: Phosphatidylcholine 16:1-16:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₀H₇₆NO₈P
CH$EXACT_MASS: 729.53085
CH$SMILES: C(OP(OCC[N+1](C)(C)C)([O-1])=O)C(COC(=O)CCC=CCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26-29,38H,6-25,30-37H2,1-5H3/b28-26-,29-27-
CH$LINK: INCHIKEY SOUQZYYFGDCZOX-UKDOXLPISA-N
SP$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: liver

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$CHROMATOGRAPHY: RETENTION_TIME 12.54 min (in paper: 12.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 788.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-03di-0032100900-9163d1e3fa1e32190436
PK$ANNOTATION: m/z num type mass error(ppm) formula
  478.08 2 [lyso_PC(-,16:1)]- 478.2933643144 -445 C23H45NO7P-
  478.08 2 [lyso_PC(16:1,-)]- 478.2933643144 -445 C23H45NO7P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  249.17 15.4 23
  279.05 39.9 59
  280.20 35.2 52
  281.17 52.9 79
  282.92 62.3 93
  284.09 26.7 40
  285.18 43.2 64
  327.09 104.2 155
  328.01 117.2 175
  328.74 36.2 54
  425.27 13.1 20
  459.50 33.3 50
  475.95 14.2 21
  477.13 68.6 102
  478.08 37.6 56
  706.81 22.4 33
  714.09 670.5 999
  715.11 15.0 22
  738.12 54.4 81
  738.76 14.0 21
//