MassBank Record: UT003001

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Phosphatidylcholine 16:0-20:5; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 14.59; Exp: 3

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

ACCESSION: UT003001
RECORD_TITLE: Phosphatidylcholine 16:0-20:5; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 14.59; 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$NAME: Phosphatidylcholine 16:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C44H78NO8P
CH$EXACT_MASS: 779.5465000000000372892827726900577545166015625
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: 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$CHROMATOGRAPHY: RETENTION_TIME 14.52 min (in paper: 14.6 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 838.56/764.08
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0zfr-0089400000-0a39b3037765c452c45b
PK$ANNOTATION: 526.52 1 [lyso_PC(-,20:5)]- 526.2933643144 431 C27H45NO7P-
  255.01 1 [fa(16:0)-H]- 255.2324052393 -870 C16H31O2-
  257.13 1 [fa(20:5)-H-CO2]- 257.2269259309 -376 C19H29-
  301.02 1 [fa(20:5)-H]- 301.2167551751 -652 C20H29O2-
  462.18 1 [lyso_PC(16:0,-)-H2O]- 462.2984496923 -255 C23H45NO6P-
  480.14 1 [lyso_PC(16:0,-)]- 480.3090143786 -351 C23H47NO7P-
  508.03 1 [lyso_PC(-,20:5)-H2O]- 508.2827996281 -496 C27H43NO6P-
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  223.16 9.8 1
  224.14 17.0 2
  229.33 9.1 1
  242.29 12.1 1
  253.21 17.5 2
  255.01 4819.7 593
  255.64 30.8 4
  257.13 2381.9 293
  259.22 17.0 2
  265.30 11.7 1
  282.88 25.8 3
  301.02 8115.2 999
  303.17 13.0 2
  437.02 13.7 2
  461.51 21.1 3
  462.18 81.7 10
  480.14 3638.7 448
  508.03 119.2 15
  525.86 227.9 28
  526.52 12.5 2
//