ACCESSION: MSBNK-Chubu_Univ-UT002730
RECORD_TITLE: Sphingomyelin d18:0-C16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 23.29; 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. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034

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
CH$LINK: INCHIKEY QHZIGNLCLJPLCU-AMAPPZPBSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 23.10 min (in paper: 23.3 min)
AC$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$SPLASH: splash10-0019-0044209000-870875f72979112b3d31
PK$ANNOTATION: m/z num type mass error(ppm) formula
  407.05 1 [lyso_SM(18:0,-)-CO2]- 407.3402549275 -712 C21H48N2O3P-
  689.32 1 [SM(18:0,16:0)-CH3]- 689.5597497568 -347 C38H78N2O6P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  249.89 19.5 10
  254.70 8.2 4
  257.18 133.0 66
  259.94 10.0 5
  281.29 4.8 2
  281.93 14.4 7
  283.09 735.4 363
  301.05 838.3 414
  302.99 36.0 18
  305.50 8.4 4
  326.92 9.1 4
  329.35 7.1 4
  330.30 16.6 8
  407.05 13.8 7
  451.94 16.2 8
  453.31 12.1 6
  462.24 7.9 4
  478.06 27.5 14
  480.13 403.2 199
  497.99 28.7 14
  499.98 35.1 17
  689.32 2024.3 999
  689.93 17.9 9
  704.42 38.3 19
  718.99 11.0 5
  746.43 19.1 9
//