ACCESSION: MSBNK-RIKEN-PR300440
RECORD_TITLE: Sinomenine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Sinomenine
CH$COMPOUND_CLASS: Morphinans
CH$FORMULA: C₁₉H₂₃NO₄
CH$EXACT_MASS: 329.396
CH$SMILES: COC1=C[C@@H]2[C@@H]3CC4=C(C(O)=C(OC)C=C4)[C@]2(CCN3C)CC1=O
CH$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: INCHIKEY INYYVPJSBIVGPH-QHRIQVFBSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.033383
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 330.1699847

PK$SPLASH: splash10-001i-0129000000-47fcd4e002fde4300bfb
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  137.05782 8.0 8
  151.07549 9.0 9
  153.07063 21.0 21
  168.05841 6.0 6
  181.06511 47.0 47
  182.06508 8.0 8
  195.08028 18.0 18
  207.04613 35.0 35
  207.08133 6.0 6
  209.05965 18.0 18
  210.06224 5.0 5
  211.07703 12.0 12
  213.09245 25.0 25
  223.07655 44.0 44
  224.07826 13.0 13
  225.08931 7.0 7
  239.07147 40.0 40
  239.10605 5.0 5
  240.07376 8.0 8
  241.0793 10.0 10
  241.08977 20.0 20
  245.11734 9.0 9
  255.10309 13.0 13
  330.17041 1000.0 999
  330.22293 34.0 34
//