MassBank Record: UT001510



 Sphingomyelin d18:0-C16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 23.39; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001510
RECORD_TITLE: Sphingomyelin d18:0-C16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 23.39; 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$NAME: Sphingomyelin d18:0-C16:0 CH$COMPOUND_CLASS: Natural Product; Sphingolipids; Phosphosphingolipids; Ceramide phosphocholines (sphingomyelins) CH$FORMULA: C39H81N2O6P CH$EXACT_MASS: 704.58322 CH$SMILES: C(CC(O)C(COP([O-1])(=O)OCC[N+1](C)(C)C)NC(CCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCC CH$IUPAC: InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/t37-,38+/m1/s1 CH$LINK: CAS 105976-74-7 CH$LINK: LIPIDBANK PSP3095 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 23.31 min (in paper: 23.3 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$FOCUSED_ION: PRECURSOR_M/Z 763.60 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-000i-0001009000-d8876f5a6b01cc009119 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 689.30 1 [SM(18:0,16:0)-CH3]- 689.5597497568 -376 C38H78N2O6P- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 281.36 12.4 24 282.30 14.3 28 283.18 10.9 21 301.14 17.1 33 303.19 14.0 27 328.82 27.2 53 331.18 6.9 14 394.23 11.4 22 472.03 14.7 29 478.08 11.6 23 479.99 9.2 18 673.94 4.7 9 675.41 51.9 102 676.42 25.6 50 677.03 11.4 22 682.95 14.8 29 689.30 510.6 999 703.40 5.0 10 713.52 18.7 37 //