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MassBank Record: MSBNK-Chubu_Univ-UT002013

Sphingomyelin d18:1-C23:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 46.16; Exp: 2

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

ACCESSION: MSBNK-Chubu_Univ-UT002013
RECORD_TITLE: Sphingomyelin d18:1-C23:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 46.16; 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$NAME: Sphingomyelin d18:1-C23:0
CH$COMPOUND_CLASS: Natural Product; Sphingolipids; Phosphosphingolipids; Ceramide phosphocholines (sphingomyelins)
CH$FORMULA: C46H93N2O6P
CH$EXACT_MASS: 800.67713
CH$SMILES: C(CCCCCCCCCCCCCCC)CCCCCCC(=O)NC(COP([O-1])(=O)OCC[N+1](C)(C)C)C(C=CCCCCCCCCCCCCC)O
CH$IUPAC: InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+/t44-,45+/m1/s1
CH$LINK: INCHIKEY SXZWBNWTCVLZJN-ZIHSGIAZSA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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$CHROMATOGRAPHY: RETENTION_TIME 46.56 min (in paper: 46.2 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 859.69
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-000i-0000000900-fdaa9a5e71741045c32a
PK$ANNOTATION: m/z num type mass error(ppm) formula
  785.41 1 [SM(18:1,23:0)-CH3]- 785.653650142 -309 C45H90N2O6P-
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  598.07 10.0 1
  740.34 16.7 2
  772.38 15.5 2
  785.41 8873.0 999
  800.19 46.1 5
//

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