ACCESSION: MSBNK-Chubu_Univ-UT002250
RECORD_TITLE: Sphingomyelin d18:0-C18:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 31.95; 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$NAME: Sphingomyelin d18:0-C18:0
CH$COMPOUND_CLASS: Natural Product; Sphingolipids; Phosphosphingolipids; Ceramide phosphocholines (sphingomyelins)
CH$FORMULA: C₄₁H₈₅N₂O₆P
CH$EXACT_MASS: 732.61452
CH$SMILES: O(P([O-1])(=O)OCC[N+1](C)(C)C)CC(NC(CCCCCCCCCCCCCCCCC)=O)C(CCCCCCCCCCCCCCC)O
CH$IUPAC: InChI=1S/C41H85N2O6P/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/h39-40,44H,6-38H2,1-5H3,(H-,42,45,46,47)/t39-,40+/m1/s1
CH$LINK: CAS 54353-32-1
CH$LINK: INCHIKEY JCELSEVNSMXGKA-PVXQIPPMSA-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: 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$CHROMATOGRAPHY: RETENTION_TIME 32.02 min (in paper: 31.9 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 791.63
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-014i-0000000900-18d64f190d8204085e6e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  717.37 1 [SM(18:0,18:0)-CH3]- 717.5910498852 -307 C40H82N2O6P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  280.96 15.2 6
  283.13 85.6 34
  284.05 33.9 13
  285.20 38.4 15
  328.16 5.5 2
  329.22 10.6 4
  331.73 11.5 5
  365.83 6.4 3
  418.24 13.8 5
  418.98 16.2 6
  420.04 49.6 20
  421.02 17.4 7
  422.01 34.8 14
  422.93 11.7 5
  438.22 32.5 13
  463.42 16.1 6
  646.44 10.7 4
  701.95 201.9 80
  703.06 461.6 183
  704.12 769.3 305
  705.29 104.5 41
  717.37 2518.9 999
  748.64 8.4 3
//