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MassBank Record: MSBNK-Chubu_Univ-UT003094

Sphingomyelin d18:1-C16:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 19.79; Exp: 3

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Chubu_Univ-UT003094
RECORD_TITLE: Sphingomyelin d18:1-C16:0; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 19.79; 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$NAME: Sphingomyelin d18:1-C16:0
CH$COMPOUND_CLASS: Natural Product; Sphingolipids; Phosphosphingolipids; Ceramide phosphocholines (sphingomyelins)
CH$FORMULA: C39H79N2O6P
CH$EXACT_MASS: 702.56757
CH$SMILES: C(OP([O-1])(=O)OCC[N+1](C)(C)C)C(NC(=O)CCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C39H79N2O6P/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/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1
CH$LINK: CAS 536-14-1
CH$LINK: LIPIDBANK PSP8006
CH$LINK: INCHIKEY RWKUXQNLWDTSLO-KHDLYOHESA-N
SP$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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.99 min (in paper: 19.8 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 761.58/687.31
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0002-0000934000-a20b685a9b22bc9fda74
PK$ANNOTATION: m/z num type mass error(ppm) formula
  431.05 1 [lyso_SM(18:1,-)-H2O]- 431.3038694212 -588 C22H44N2O4P-
  449.22 1 [lyso_SM(18:1,-)]- 449.3144341075 -209 C22H46N2O5P-
  669.24 1 [SM(18:1,16:0)-CH3-H2O]- 669.5335350063 -437 C38H74N2O5P-
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  255.19 14.7 34
  342.00 8.1 19
  360.26 6.9 16
  431.05 10.2 24
  449.22 433.6 999
  598.32 165.8 382
  616.16 195.6 451
  669.24 6.4 15
//

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