ACCESSION: MSBNK-Chubu_Univ-UT002288
RECORD_TITLE: Phosphatidylcholine 17:0-18:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 23.52; 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$NAME: Phosphatidylcholine 17:0-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₃H₈₂NO₈P
CH$EXACT_MASS: 771.57781
CH$SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC)[N+1](C)(C)C
CH$IUPAC: InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h24,26,30,32,41H,6-23,25,27-29,31,33-40H2,1-5H3/b26-24-,32-30-
CH$LINK: INCHIKEY OQJXXHSQJJIDBN-QIPJBBGZSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.65 min (in paper: 23.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 830.59/756.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0090100000-61e05ae50b5cc0ad53cf
PK$ANNOTATION: m/z num type mass error(ppm) formula
  269.13 1 [fa(17:0)-H]- 269.2480553035 -437 C17H33O2-
  279.07 1 [fa(18:2)-H]- 279.2324052393 -581 C18H31O2-
  476.25 1 [lyso_PC(17:0,-)-H2O]- 476.3140997565 -134 C24H47NO6P-
  486.09 1 [lyso_PC(-,18:2)-H2O]- 486.2984496923 -428 C25H45NO6P-
  494.04 1 [lyso_PC(17:0,-)]- 494.3246644428 -575 C24H49NO7P-
  504.06 1 [lyso_PC(-,18:2)]- 504.3090143786 -493 C25H47NO7P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  223.90 75.8 8
  261.20 24.6 2
  269.13 3034.7 306
  279.07 9900.7 999
  280.03 37.4 4
  281.38 19.2 2
  293.01 10.2 1
  405.29 23.1 2
  476.25 82.9 8
  486.09 122.0 12
  492.88 54.2 5
  494.04 1718.4 173
  494.68 5.3 1
  504.06 174.5 18
  685.37 8.4 1
//