MassBank Record: UT002999

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Phosphatidylcholine 16:0-20:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.21; Exp: 3

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

ACCESSION: UT002999
RECORD_TITLE: Phosphatidylcholine 16:0-20:3; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.21; 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$NAME: Phosphatidylcholine 16:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C44H82NO8P
CH$EXACT_MASS: 783.577809999999999490682967007160186767578125
CH$SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(=O)OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC(CCCCCCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C44H82NO8P/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/h21-22,25,27,31,33,42H,6-20,23-24,26,28-30,32,34-41H2,1-5H3/b22-21-,27-25-,33-31-
CH$LINK: INCHIKEY XWDUIGPTBYOBBP-BQYMPCJESA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 21.45 min (in paper: 21.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 842.59/768.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0a4i-0029100000-56e065b8914c36a7c4b2
PK$ANNOTATION: 530.10 1 [lyso_PC(-,20:3)]- 530.3246644428 -423 C27H49NO7P-
  255.20 1 [fa(16:0)-H]- 255.2324052393 -126 C16H31O2-
  305.14 1 [fa(20:3)-H]- 305.2480553035 -353 C20H33O2-
  462.28 1 [lyso_PC(16:0,-)-H2O]- 462.2984496923 -39 C23H45NO6P-
  480.01 1 [lyso_PC(16:0,-)]- 480.3090143786 -622 C23H47NO7P-
  486.22 1 [lyso_PC(-,20:3)-CO2]- 486.3348351986 -235 C26H49NO5P-
  512.06 1 [lyso_PC(-,20:3)-H2O]- 512.3140997565 -495 C27H47NO6P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  223.72 33.5 2
  231.13 21.1 1
  237.19 10.0 1
  255.20 4659.0 270
  279.33 234.6 14
  281.22 123.6 7
  283.04 14.9 1
  286.95 72.9 4
  302.86 51.2 3
  305.14 17238.9 999
  305.77 68.0 4
  462.28 48.8 3
  480.01 2451.2 142
  480.63 147.2 9
  486.22 49.6 3
  506.17 65.0 4
  512.06 81.7 5
  530.10 189.2 11
//