ACCESSION: MSBNK-Chubu_Univ-UT001012
RECORD_TITLE: Phosphatidylcholine 16:0-16:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 18.74; 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$NAME: Phosphatidylcholine 16:0-16:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₀H₇₈NO₈P
CH$EXACT_MASS: 731.54650
CH$SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)=O
CH$IUPAC: InChI=1S/C40H78NO8P/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/h27,29,38H,6-26,28,30-37H2,1-5H3/b29-27-
CH$LINK: INCHIKEY QAFBBWZLSNOQGW-OHYPFYFLSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 18.57 min (in paper: 18.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 790.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-014i-0000000900-d20949fde5f1d7dc5def
PK$ANNOTATION: m/z num type mass error(ppm) formula
  253.15 1 [fa(16:1)-H]- 253.2167551751 -263 C16H29O2-
  255.15 1 [fa(16:0)-H]- 255.2324052393 -322 C16H31O2-
  460.23 1 [lyso_PC(-,16:1)-H2O]- 460.2827996281 -114 C23H43NO6P-
  478.06 1 [lyso_PC(-,16:1)]- 478.2933643144 -487 C23H45NO7P-
  480.24 1 [lyso_PC(16:0,-)]- 480.3090143786 -143 C23H47NO7P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  231.02 9.6 1
  253.15 87.5 5
  255.15 7.3 1
  281.20 254.9 16
  282.18 74.2 5
  283.25 36.5 2
  284.86 93.8 6
  307.24 10.1 1
  327.32 24.9 2
  328.27 62.7 4
  329.08 452.0 28
  329.79 9.7 1
  390.75 5.6 1
  420.06 6.2 1
  460.23 11.4 1
  478.06 118.4 7
  479.21 28.2 2
  480.24 6.8 1
  506.05 9.0 1
  526.11 26.5 2
  526.95 24.3 2
  564.97 9.0 1
  708.20 14.1 1
  716.18 15979.9 999
  716.92 17.3 1
  731.15 126.3 8
//