ACCESSION: MSBNK-RIKEN-PR301481
RECORD_TITLE: 7-Hydroxymitragynine; 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$NAME: 7-Hydroxymitragynine
CH$COMPOUND_CLASS: Corynanthean-type alkaloids
CH$FORMULA: C₂₃H₃₀N₂O₅
CH$EXACT_MASS: 414.502
CH$SMILES: CC[C@H]1CN2CC[C@@]3(O)C(=NC4=C3C(OC)=CC=C4)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC
CH$IUPAC: InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15-,18-,23-/m0/s1
CH$LINK: INCHIKEY RYENLSMHLCNXJT-ZHOKILCHSA-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 4.260783
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 415.2227485

PK$SPLASH: splash10-014i-0411900000-1e08d58e418f72186f21
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  110.09364 10.0 10
  110.0994 13.0 13
  129.0536 8.0 8
  133.04776 8.0 8
  134.06296 8.0 8
  144.08328 12.0 12
  162.08157 7.0 7
  162.09058 25.0 25
  168.10086 13.0 13
  172.07765 22.0 22
  174.09125 11.0 11
  175.06335 49.0 49
  176.06284 8.0 8
  190.05598 6.0 6
  190.08704 288.0 288
  191.09045 38.0 38
  194.11366 7.0 7
  198.09256 6.0 6
  226.14554 60.0 60
  238.1339 12.0 12
  238.14619 57.0 57
  239.14583 6.0 6
  240.16275 35.0 35
  245.13142 9.0 9
  271.13956 8.0 8
  281.16177 13.0 13
  282.16827 8.0 8
  381.16885 7.0 7
  381.18039 14.0 14
  382.18124 8.0 8
  383.19302 8.0 8
  397.20905 59.0 59
  397.23709 7.0 7
  398.21039 16.0 16
  398.2283 10.0 10
  415.22293 1000.0 999
//