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MassBank Record: MSBNK-Chubu_Univ-UT002263

Phosphatidylcholine 15:0-16:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 15.54; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002263
RECORD_TITLE: Phosphatidylcholine 15:0-16:1; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 15.54; Exp: 2
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$NAME: Phosphatidylcholine 15:0-16:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C39H76NO8P
CH$EXACT_MASS: 717.53085
CH$SMILES: C(CCCCC)CCCCCCCCC(=O)OCC(OC(CCC=CCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C39H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40(3,4)5)35-45-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,37H,6-25,27,29-36H2,1-5H3/b28-26-
CH$LINK: INCHIKEY IHUFBQDVMMMJHR-SGEDCAFJSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 15.49 min (in paper: 15.5 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 776.55/702.26
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0udi-0090000000-63b446f82baf635043d5
PK$ANNOTATION: m/z num type mass error(ppm) formula
  241.15 1 [fa(15:0)-H]- 241.2167551751 -276 C15H29O2-
  252.97 1 [fa(16:1)-H]- 253.2167551751 -973 C16H29O2-
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  241.15 30.9 498
  252.97 62.0 999
  254.80 14.4 232
//

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