ACCESSION: MSBNK-Chubu_Univ-UT002008
RECORD_TITLE: Sphingomyelin d18:1-C19:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 32.70; 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$NAME: Sphingomyelin d18:1-C19:0
CH$COMPOUND_CLASS: Natural Product; Sphingolipids; Phosphosphingolipids; Ceramide phosphocholines (sphingomyelins)
CH$FORMULA: C₄₂H₈₅N₂O₆P
CH$EXACT_MASS: 744.61452
CH$SMILES: C(CCC)CCCCCCCCCC=CC(C(NC(=O)CCCCCCCCCCCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)O
CH$IUPAC: InChI=1S/C42H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h33,35,40-41,45H,6-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b35-33+/t40-,41+/m1/s1
CH$LINK: INCHIKEY HAFQHLHNPJDAGB-NHBQNDNNSA-N
SP$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: 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$CHROMATOGRAPHY: RETENTION_TIME 32.51 min (in paper: 32.7 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 803.63
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-004i-0000000900-c2b193063d71de505a37
PK$ANNOTATION: m/z num type mass error(ppm) formula
  729.30 1 [SM(18:1,19:0)-CH3]- 729.5910498852 -398 C41H82N2O6P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  246.72 9.8 18
  356.45 28.8 53
  444.45 16.9 31
  689.17 16.6 31
  721.19 9.9 18
  721.98 12.1 22
  729.30 542.2 999
  730.58 13.5 25
  735.67 9.3 17
  743.29 25.9 48
  770.66 16.3 30
//