MassBank Record: UT001273



 Sphingomyelin d18:1-C23:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 37.77; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001273
RECORD_TITLE: Sphingomyelin d18:1-C23:1; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 37.77; 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. J Chromatogr A (2010), doi:10.1016/j.chroma.2010.04.034 (in press)

CH$NAME: Sphingomyelin d18:1-C23:1 CH$COMPOUND_CLASS: Natural Product; Sphingolipids; Phosphosphingolipids; Ceramide phosphocholines (sphingomyelins) CH$FORMULA: C46H91N2O6P CH$EXACT_MASS: 798.66148 CH$SMILES: N(C(=O)CCC=CCCCCCCCCCCCCCCCCCC)C(COP(OCC[N+1](C)(C)C)([O-1])=O)C(C=CCCCCCCCCCCCCC)O CH$IUPAC: InChI=1S/C46H91N2O6P/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/h34,36-37,39,44-45,49H,6-33,35,38,40-43H2,1-5H3,(H-,47,50,51,52)/b36-34-,39-37+/t44-,45+/m1/s1 SP$SCIENTIFIC_NAME: Mus musculus SP$NAME: mouse 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 37.98 min (in paper: 37.8 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$FOCUSED_ION: PRECURSOR_M/Z 857.68 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0000000900-213f1cf33691a8ae1378 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 431.41 1 [lyso SM(18:1,-)-H2O]- 431.3038694212 246 C22H44N2O4P- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 278.27 7.4 7 284.15 5.7 5 420.07 16.8 15 431.41 14.5 13 449.89 6.9 6 546.47 8.0 7 547.68 12.5 11 652.58 5.7 5 770.42 4.0 4 771.36 35.1 32 783.31 1100.2 999 798.45 21.0 19 //