ACCESSION: MSBNK-Chubu_Univ-UT001748
RECORD_TITLE: Phosphatidylcholine 16:0-16:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 18.74; 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$NAME: Phosphatidylcholine 16:0-16:1
CH$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$SPLASH: splash10-014i-0000000900-ba5d291ea3f116febacc
PK$ANNOTATION: m/z num type mass error(ppm) formula
  253.15 1 [fa(16:1)-H]- 253.2167551751 -263 C16H29O2-
  255.13 1 [fa(16:0)-H]- 255.2324052393 -400 C16H31O2-
  460.11 1 [lyso_PC(-,16:1)-H2O]- 460.2827996281 -374 C23H43NO6P-
  478.30 1 [lyso_PC(-,16:1)]- 478.2933643144 14 C23H45NO7P-
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  231.12 7.1 1
  250.16 6.9 1
  253.15 122.2 7
  255.13 51.2 3
  276.92 5.8 1
  281.16 210.6 12
  282.33 69.0 4
  283.22 73.3 4
  284.56 56.5 3
  285.42 45.7 3
  286.13 14.2 1
  307.11 24.1 1
  311.38 10.1 1
  327.07 24.3 1
  327.99 95.4 5
  329.13 542.2 31
  330.09 47.8 3
  331.65 19.8 1
  392.68 5.2 1
  460.11 11.6 1
  461.76 16.5 1
  464.27 8.0 1
  477.69 22.9 1
  478.30 60.9 3
  479.13 32.0 2
  479.97 19.9 1
  508.28 5.2 1
  526.32 33.7 2
  645.14 40.5 2
  671.29 10.3 1
  699.01 16.2 1
  716.16 17586.3 999
  716.86 57.5 3
  731.21 103.6 6
  744.54 30.9 2
//