ACCESSION: MSBNK-Chubu_Univ-UT002280
RECORD_TITLE: Phosphatidylcholine 16:1-16:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 12.29; 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$NAME: Phosphatidylcholine 16:1-16:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₀H₇₆NO₈P
CH$EXACT_MASS: 729.53085
CH$SMILES: C(OP(OCC[N+1](C)(C)C)([O-1])=O)C(COC(=O)CCC=CCCCCCCCCCCC)OC(CCC=CCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C40H76NO8P/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/h26-29,38H,6-25,30-37H2,1-5H3/b28-26-,29-27-
CH$LINK: INCHIKEY SOUQZYYFGDCZOX-UKDOXLPISA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 12.47 min (in paper: 12.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 788.56/714.10
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0090000000-6c55561bbbc662f1b684
PK$ANNOTATION: m/z num type mass error(ppm) formula
  253.15 1 [fa(16:1)-H]- 253.2167551751 -263 C16H29O2-
  460.04 2 [lyso_PC(-,16:1)-H2O]- 460.2827996281 -527 C23H43NO6P-
  460.04 2 [lyso_PC(16:1,-)-H2O]- 460.2827996281 -527 C23H43NO6P-
  478.15 2 [lyso_PC(-,16:1)]- 478.2933643144 -299 C23H45NO7P-
  478.15 2 [lyso_PC(16:1,-)]- 478.2933643144 -299 C23H45NO7P-
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  253.15 574.8 999
  279.27 15.6 27
  460.04 9.9 17
  478.15 50.5 88
//