MassBank Record: UT002976



 Sphingomyelin d18:1-C16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.81; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002976
RECORD_TITLE: Sphingomyelin d18:1-C16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 19.81; 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$NAME: Sphingomyelin d18:1-C16:0 CH$COMPOUND_CLASS: Natural Product; Sphingolipids; Phosphosphingolipids; Ceramide phosphocholines (sphingomyelins) CH$FORMULA: C39H79N2O6P CH$EXACT_MASS: 702.56757 CH$SMILES: C(OP([O-1])(=O)OCC[N+1](C)(C)C)C(NC(=O)CCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C39H79N2O6P/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/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 CH$LINK: CAS 536-14-1 CH$LINK: LIPIDBANK PSP8006 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 19.69 min (in paper: 19.8 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$FOCUSED_ION: PRECURSOR_M/Z 761.58 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-000i-0053109000-113be5f50f91fd032b18 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 687.38 1 [SM(18:1,16:0)-CH3]- 687.5440996926 -238 C38H76N2O6P- PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 216.86 8.1 6 229.15 28.2 20 249.36 6.4 4 255.16 437.3 304 281.22 9.2 6 283.07 329.8 229 283.69 8.7 6 290.99 6.6 5 299.88 6.1 4 303.24 12.4 9 304.17 15.6 11 309.06 14.9 10 311.18 13.2 9 327.00 564.4 392 327.67 1.8 1 408.71 4.1 3 434.11 8.2 6 452.15 251.8 175 454.92 16.6 12 522.82 7.9 5 523.91 11.5 8 540.22 3.7 3 577.45 7.8 5 675.29 13.8 10 680.32 13.7 10 687.38 1437.6 999 720.60 4.7 3 724.88 16.0 11 730.25 23.7 16 739.87 10.6 7 //