ACCESSION: MSBNK-Chubu_Univ-UT001300
RECORD_TITLE: Phosphatidylcholine 16:1-18:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 18.03; 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$NAME: Phosphatidylcholine 16:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₂H₈₀NO₈P
CH$EXACT_MASS: 757.56216
CH$SMILES: O(CC(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)C(=O)CCC=CCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h28-31,40H,6-27,32-39H2,1-5H3/b30-28-,31-29-
CH$LINK: INCHIKEY QNRBHVUJSHOYGI-BRMDCIMDSA-N
SP$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: brain

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$CHROMATOGRAPHY: RETENTION_TIME 18.14 min (in paper: 18 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 816.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00kf-0000000900-da1f31f7ecc3fd72ebab
PK$ANNOTATION: m/z num type mass error(ppm) formula
  253.44 1 [fa(16:1)-H]- 253.2167551751 882 C16H29O2-
  281.12 1 [fa(18:1)-H]- 281.2480553035 -454 C18H33O2-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  252.74 19.0 3
  253.44 17.9 3
  281.12 53.4 10
  307.33 17.5 3
  327.21 6.8 1
  327.87 19.6 4
  505.41 13.2 2
  537.45 7.4 1
  734.11 7.4 1
  735.06 5.7 1
  742.12 5463.4 999
  743.09 27.7 5
  757.06 40.9 7
  766.12 2778.3 508
  767.23 74.5 14
  783.14 17.9 3
//