ACCESSION: MSBNK-Chubu_Univ-UT002786
RECORD_TITLE: Phosphatidylcholine 18:1-18:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 24.60; 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$NAME: Phosphatidylcholine 18:1-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₄H₈₄NO₈P
CH$EXACT_MASS: 785.59346
CH$SMILES: C(CCCCCCCCC)CCCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O
CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30-33,42H,6-29,34-41H2,1-5H3/b32-30-,33-31-
CH$LINK: CAS 74493-29-1
CH$LINK: INCHIKEY CTNCUXPCGXYRIB-UOALMSBLSA-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$CHROMATOGRAPHY: RETENTION_TIME 24.47 min (in paper: 24.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 844.61
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00di-0000000900-3c3feb28cffb667a2048
PK$ANNOTATION: m/z num type mass error(ppm) formula
  281.17 1 [fa(18:1)-H]- 281.2480553035 -277 C18H33O2-
  488.20 2 [lyso_PC(-,18:1)-H2O]- 488.3140997565 -233 C25H47NO6P-
  488.20 2 [lyso_PC(18:1,-)-H2O]- 488.3140997565 -233 C25H47NO6P-
  506.25 2 [lyso_PC(-,18:1)]- 506.3246644428 -146 C25H49NO7P-
  506.25 2 [lyso_PC(18:1,-)]- 506.3246644428 -146 C25H49NO7P-
  826.84 1 [PC(18:1,18:1)+CH3COO-H2O]- 826.5961948426 295 C46H85NO9P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  281.17 328.1 7
  327.21 17.9 1
  359.17 22.8 1
  417.18 24.8 1
  488.20 23.2 1
  506.25 47.7 1
  699.34 27.0 1
  757.14 15.1 1
  760.35 70.5 2
  762.18 55.8 1
  770.18 46119.5 999
  780.57 18.1 1
  784.96 261.5 6
  823.45 30.9 1
  826.84 18.5 1
//