ACCESSION: MSBNK-Chubu_Univ-UT001655
RECORD_TITLE: Phosphatidylcholine 16:0-18:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 25.41; 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$NAME: Phosphatidylcholine 16:0-18:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₂H₈₂NO₈P
CH$EXACT_MASS: 759.57781
CH$SMILES: O(C(=O)CCC=CCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C42H82NO8P/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/h29,31,40H,6-28,30,32-39H2,1-5H3/b31-29-
CH$LINK: INCHIKEY QPHGOXQEXDWRIB-YCNYHXFESA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 25.19 min (in paper: 25.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 818.59/744.14
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-053r-0090000000-eae249c71f0d08e65b2c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.09 1 [fa(16:0)-H]- 255.2324052393 -557 C16H31O2-
  281.10 1 [fa(18:1)-H]- 281.2480553035 -525 C18H33O2-
  462.05 2 [lyso_PC(-,18:1)-CO2]- 462.3348351986 -615 C24H49NO5P-
  462.05 2 [lyso_PC(16:0,-)-H2O]- 462.2984496923 -536 C23H45NO6P-
  480.20 1 [lyso_PC(16:0,-)]- 480.3090143786 -226 C23H47NO7P-
  488.24 1 [lyso_PC(-,18:1)-H2O]- 488.3140997565 -151 C25H47NO6P-
  506.04 1 [lyso_PC(-,18:1)]- 506.3246644428 -561 C25H49NO7P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  223.89 958.4 5
  255.09 169035.4 873
  263.25 233.7 1
  281.10 193456.1 999
  416.87 136.1 1
  431.81 408.5 2
  462.05 2258.6 12
  479.50 1225.5 6
  480.20 12822.0 66
  488.24 1697.7 9
  506.04 21507.5 111
  506.77 254.1 1
  673.23 115.3 1
  743.83 242.3 1
//