ACCESSION: MSBNK-Chubu_Univ-UT002249
RECORD_TITLE: Sphingomyelin d18:0-C16:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 23.39; 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$NAME: Sphingomyelin d18:0-C16:0
CH$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: 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$CHROMATOGRAPHY: RETENTION_TIME 23.35 min (in paper: 23.3 min)
AC$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$SPLASH: splash10-000i-0001109000-b92d41a413dd9bbfb230
PK$ANNOTATION: m/z num type mass error(ppm) formula
  689.37 1 [SM(18:0,16:0)-CH3]- 689.5597497568 -274 C38H78N2O6P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  255.54 13.0 25
  257.42 12.5 24
  281.29 9.7 19
  301.16 34.4 67
  317.08 12.7 25
  319.20 6.2 12
  328.13 6.1 12
  332.29 16.1 32
  418.96 16.5 32
  449.21 15.9 31
  463.65 9.1 18
  471.21 14.2 28
  478.09 6.7 13
  499.65 21.7 42
  558.78 13.1 26
  586.19 13.7 27
  674.31 28.9 57
  676.15 127.2 249
  677.12 7.3 14
  689.37 510.2 999
  702.74 13.4 26
  704.36 5.8 11
  746.36 15.4 30
//