ACCESSION: MSBNK-Chubu_Univ-UT002484
RECORD_TITLE: Phosphatidylcholine 16:0-16:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 18.74; Exp: 3
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$CHROMATOGRAPHY: RETENTION_TIME 18.60 min (in paper: 18.7 min)
AC$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$SPLASH: splash10-014i-0000000900-330b02eb5d7644ee8413
PK$ANNOTATION: m/z num type mass error(ppm) formula
  253.13 1 [fa(16:1)-H]- 253.2167551751 -342 C16H29O2-
  255.09 1 [fa(16:0)-H]- 255.2324052393 -557 C16H31O2-
  460.37 1 [lyso_PC(-,16:1)-H2O]- 460.2827996281 189 C23H43NO6P-
  478.23 1 [lyso_PC(-,16:1)]- 478.2933643144 -131 C23H45NO7P-
  480.44 1 [lyso_PC(16:0,-)]- 480.3090143786 273 C23H47NO7P-
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  231.14 8.7 1
  253.13 146.7 8
  255.09 54.0 3
  279.07 8.8 1
  281.21 230.7 13
  282.03 42.6 2
  283.24 32.3 2
  284.57 10.5 1
  285.24 30.7 2
  286.26 6.5 1
  327.14 38.2 2
  328.07 37.6 2
  329.11 555.8 31
  330.07 25.3 1
  391.20 5.9 1
  460.37 16.8 1
  477.55 31.3 2
  478.23 195.5 11
  479.51 38.1 2
  480.44 16.1 1
  504.47 10.5 1
  523.23 22.0 1
  524.13 7.6 1
  525.66 7.2 1
  671.37 6.5 1
  708.25 26.6 1
  716.09 17732.2 999
  716.85 34.1 2
  731.08 117.3 7
//