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MassBank Record: MSBNK-Washington_State_Univ-BML00410

Sinomenine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: MSBNK-Washington_State_Univ-BML00410
RECORD_TITLE: Sinomenine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.362

CH$NAME: Sinomenine
CH$NAME: (9S,10S,1R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0<1,10>. 0<2,7>]heptadeca-2,4,6,11-tetraen-13-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H23NO4
CH$EXACT_MASS: 329.162708
CH$SMILES: CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC
CH$IUPAC: InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1
CH$LINK: CAS 115-53-7
CH$LINK: CHEMSPIDER 10179905
CH$LINK: PUBCHEM CID:5459308
CH$LINK: INCHIKEY INYYVPJSBIVGPH-QHRIQVFBSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.660
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 330
MS$FOCUSED_ION: PRECURSOR_M/Z 330.1700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0079000000-2680a3a6c0c8a3090fc9
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  195.0771 43 52
  207.0431 48 58
  209.0638 59 71
  210.0827 24 29
  213.0847 97 117
  223.0724 102 123
  235.0684 68 82
  237.0961 29 35
  239.0658 78 94
  241.0842 56 67
  251.9708 21 25
  255.0996 60 72
  271.0901 32 38
  330.1276 35 42
  330.1711 831 999
//

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