ACCESSION: MSBNK-RIKEN-PR300455
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$SPLASH: splash10-001i-0129000000-b1180e139159a7a61442
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.06675 6.0 6
  137.06093 12.0 12
  151.07677 11.0 11
  152.0623 6.0 6
  153.06941 17.0 17
  165.0706 8.0 8
  168.0549 5.0 5
  181.06502 56.0 56
  182.06816 8.0 8
  183.08058 6.0 6
  193.108 7.0 7
  195.08241 18.0 18
  207.04552 37.0 37
  207.08031 9.0 9
  208.05043 8.0 8
  209.05862 20.0 20
  211.07825 9.0 9
  213.09161 26.0 26
  223.07733 40.0 40
  224.07948 6.0 6
  239.07205 41.0 41
  240.07602 7.0 7
  241.08714 25.0 25
  245.11806 7.0 7
  255.09619 9.0 9
  255.10638 8.0 8
  270.15085 6.0 6
  330.17084 1000.0 999
  330.22333 34.0 34
  330.27182 6.0 6
//