MassBank Record: UT002981



 Sphingomyelin d18:2-C18:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 20.44; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002981
RECORD_TITLE: Sphingomyelin d18:2-C18:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 20.44; 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. J Chromatogr A (2010), doi:10.1016/j.chroma.2010.04.034 (in press)

CH$NAME: Sphingomyelin d18:2-C18:0 CH$COMPOUND_CLASS: Natural Product; Sphingolipids; Phosphosphingolipids; Ceramide phosphocholines (sphingomyelins) CH$FORMULA: C41H81N2O6P CH$EXACT_MASS: 728.58322 CH$SMILES: OC(C=CCCC=CCCCCCCCCC)C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h24,26,32,34,39-40,44H,6-23,25,27-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b26-24+,34-32+/t39-,40+/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$SAMPLE: brain
AC$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 20.68 min (in paper: 20.4 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$FOCUSED_ION: PRECURSOR_M/Z 787.60 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-03di-0000000900-2616d45ab9d9bb212d42 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 713.33 1 [SM(18:2,18:0)-CH3]- 713.5597497568 -321 C40H78N2O6P- PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 255.36 6.3 1 281.22 157.2 17 282.13 66.6 7 283.52 10.8 1 374.95 5.2 1 417.10 330.1 35 418.06 240.1 26 434.86 33.4 4 435.98 42.4 5 471.06 13.6 1 490.83 6.8 1 642.60 5.2 1 699.06 789.8 85 700.12 2131.3 228 701.11 415.3 44 713.33 9332.1 999 714.01 16.3 2 726.72 97.3 10 728.11 71.1 8 749.56 12.0 1 //