ACCESSION: MSBNK-Chubu_Univ-UT002254
RECORD_TITLE: Sphingomyelin d18:1-C22:0; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 44.56; 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$NAME: Sphingomyelin d18:1-C22:0
CH$COMPOUND_CLASS: Natural Product; Sphingolipids; Phosphosphingolipids; Ceramide phosphocholines (sphingomyelins)
CH$FORMULA: C₄₅H₉₁N₂O₆P
CH$EXACT_MASS: 786.66148
CH$SMILES: C(CCCCCCCCC=CC(O)C(NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP([O-1])(=O)OCC[N+1](C)(C)C)CCCC
CH$IUPAC: InChI=1S/C45H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h36,38,43-44,48H,6-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b38-36+/t43-,44+/m1/s1
CH$LINK: INCHIKEY FJJANLYCZUNFSE-QVMKKYBKSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 44.56 min (in paper: 44.4 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 845.68
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-00di-0000000900-7e9633ca11ae239f8d3c
PK$ANNOTATION: m/z num type mass error(ppm) formula
  771.40 1 [SM(18:1,22:0)-CH3]- 771.6380000778 -307 C44H88N2O6P-
  827.92 1 [SM(18:1,22:0)+CH3COO-H2O]- 827.6642148283 309 C47H92N2O7P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  291.25 6.3 4
  368.38 9.0 6
  404.00 9.7 7
  408.48 18.1 13
  417.76 6.3 4
  480.18 6.3 4
  532.47 5.1 4
  625.33 13.2 9
  726.64 2.8 2
  744.39 3.4 2
  771.40 1435.9 999
  786.44 9.6 7
  808.32 40.5 28
  809.26 51.6 36
  810.31 31.0 22
  826.58 8.3 6
  827.92 6.8 5
  846.16 19.8 14
//