ACCESSION: MSBNK-Chubu_Univ-UT001651
RECORD_TITLE: Phosphatidylcholine 16:0-15:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 23.16; 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$NAME: Phosphatidylcholine 16:0-15:0
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₃₉H₇₈NO₈P
CH$EXACT_MASS: 719.54650
CH$SMILES: C(CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C39H78NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-24-21-19-17-15-13-11-9-7-2/h37H,6-36H2,1-5H3
CH$LINK: INCHIKEY NPGWXTIWUUFYAB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10122972
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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.37 min (in paper: 23.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 778.56/704.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-052f-0090100000-fe9b93f44968db70dfa6
PK$ANNOTATION: m/z num type mass error(ppm) formula
  241.03 1 [fa(15:0)-H]- 241.2167551751 -773 C15H29O2-
  255.14 1 [fa(16:0)-H]- 255.2324052393 -361 C16H31O2-
  462.03 1 [lyso_PC(16:0,-)-H2O]- 462.2984496923 -580 C23H45NO6P-
  466.08 1 [lyso_PC(-,15:0)]- 466.2933643144 -457 C22H45NO7P-
  480.17 1 [lyso_PC(16:0,-)]- 480.3090143786 -288 C23H47NO7P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  227.22 48.1 37
  241.03 1285.5 999
  255.14 1025.5 797
  256.48 6.4 5
  269.01 43.1 33
  447.76 20.0 16
  462.03 7.5 6
  464.79 13.1 10
  466.08 153.9 120
  479.57 27.6 21
  480.17 259.3 202
  494.19 14.2 11
//