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MassBank Record: MSBNK-Chubu_Univ-UT001537

Phosphatidylcholine 16:0-20:5; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 14.59; Exp: 1

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT001537
RECORD_TITLE: Phosphatidylcholine 16:0-20:5; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 14.59; 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$NAME: Phosphatidylcholine 16:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C44H78NO8P
CH$EXACT_MASS: 779.54650
CH$SMILES: C(CCCCCCCCCCCCCC)C(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O
CH$IUPAC: InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h10,12,16,18,21-22,25,27,31,33,42H,6-9,11,13-15,17,19-20,23-24,26,28-30,32,34-41H2,1-5H3/b12-10-,18-16-,22-21-,27-25-,33-31-
CH$LINK: INCHIKEY RKFHFBWDNSYADY-SNIIIARXSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 14.48 min (in paper: 14.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 838.56/764.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0zfr-0079300000-fb5d6248c5a40016a32b
PK$ANNOTATION: m/z num type mass error(ppm) formula
  255.07 1 [fa(16:0)-H]- 255.2324052393 -635 C16H31O2-
  257.19 1 [fa(20:5)-H-CO2]- 257.2269259309 -143 C19H29-
  301.00 1 [fa(20:5)-H]- 301.2167551751 -719 C20H29O2-
  462.15 1 [lyso_PC(16:0,-)-H2O]- 462.2984496923 -320 C23H45NO6P-
  480.05 1 [lyso_PC(16:0,-)]- 480.3090143786 -538 C23H47NO7P-
  508.13 1 [lyso_PC(-,20:5)-H2O]- 508.2827996281 -300 C27H43NO6P-
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  223.38 45.1 8
  228.90 10.4 2
  255.07 3012.2 509
  257.19 1755.6 296
  283.22 14.0 2
  301.00 5915.6 999
  303.05 14.9 3
  462.15 212.4 36
  477.51 19.2 3
  480.05 2280.6 385
  480.67 15.8 3
  507.50 31.4 5
  508.13 98.9 17
  525.96 279.2 47
//

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