ACCESSION: MSBNK-Chubu_Univ-UT001759
RECORD_TITLE: Phosphatidylcholine 16:1-16:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 12.29; Exp: 2
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$CHROMATOGRAPHY: RETENTION_TIME 12.46 min (in paper: 12.3 min)
AC$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$SPLASH: splash10-03gi-0064100900-0d8d34962cc624ea5ea6
PK$ANNOTATION: m/z num type mass error(ppm) formula
  478.11 2 [lyso_PC(-,16:1)]- 478.2933643144 -382 C23H45NO7P-
  478.11 2 [lyso_PC(16:1,-)]- 478.2933643144 -382 C23H45NO7P-
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  259.91 5.4 8
  279.08 107.9 159
  280.16 102.3 150
  281.09 96.5 142
  282.56 16.8 25
  283.25 101.1 149
  284.10 94.8 139
  284.90 19.6 29
  286.38 8.6 13
  303.06 21.3 31
  304.26 20.2 30
  305.29 10.5 15
  310.15 12.9 19
  324.96 5.3 8
  326.89 170.1 250
  328.03 98.9 145
  329.21 59.5 88
  476.21 13.3 20
  477.22 96.8 142
  478.11 15.6 23
  491.48 21.0 31
  507.32 50.7 75
  712.05 4.1 6
  714.10 679.3 999
  738.28 119.5 176
  765.21 10.8 16
  770.17 4.6 7
//