MassBank Record: UT001550

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Phosphatidylcholine 17:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.91; Exp: 1

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

ACCESSION: UT001550
RECORD_TITLE: Phosphatidylcholine 17:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.91; 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$NAME: Phosphatidylcholine 17:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C45H82NO8P
CH$EXACT_MASS: 795.577809999999999490682967007160186767578125
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h16,18,22-23,26,28,32,34,43H,6-15,17,19-21,24-25,27,29-31,33,35-42H2,1-5H3/b18-16-,23-22-,28-26-,34-32-
CH$LINK: INCHIKEY YGNXCWOMJZJVBI-QEKDUOKRSA-N
SP$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.71 min (in paper: 21.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 854.59/780.10
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0049200000-a7b0a2d65d12e32cbdd8
PK$ANNOTATION: 528.13 1 [lyso_PC(-,20:4)]- 528.3090143786 -338 C27H47NO7P-
  259.21 1 [fa(20:4)-H-CO2]- 259.2425759951 -125 C19H31-
  269.11 1 [fa(17:0)-H]- 269.2480553035 -512 C17H33O2-
  303.12 1 [fa(20:4)-H]- 303.2324052393 -370 C20H31O2-
  476.33 1 [lyso_PC(17:0,-)-H2O]- 476.3140997565 33 C24H47NO6P-
  494.06 1 [lyso_PC(17:0,-)]- 494.3246644428 -534 C24H49NO7P-
  510.28 1 [lyso_PC(-,20:4)-H2O]- 510.2984496923 -35 C27H45NO6P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  259.21 57.0 56
  269.11 440.1 430
  285.18 8.8 9
  303.12 1021.4 999
  304.09 19.3 19
  317.22 10.5 10
  476.33 10.0 10
  492.25 16.5 16
  494.06 292.0 286
  510.28 3.2 3
  528.13 26.7 26
//