ACCESSION: MSBNK-RIKEN-PR301465
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$SPLASH: splash10-014i-0311900000-ddd24d149f7dff833b89
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  98.09856 11.0 11
  110.09726 13.0 13
  129.05856 9.0 9
  144.07869 7.0 7
  147.06801 10.0 10
  162.09171 20.0 20
  168.10002 12.0 12
  172.07104 18.0 18
  175.06343 45.0 45
  176.05946 7.0 7
  176.06877 6.0 6
  190.08626 254.0 254
  191.08728 16.0 16
  191.09462 17.0 17
  226.14279 38.0 38
  226.1521 14.0 14
  227.12016 13.0 13
  238.1348 21.0 21
  238.14774 35.0 35
  240.15678 17.0 17
  240.17371 10.0 10
  245.13005 9.0 9
  281.1554 6.0 6
  281.1694 8.0 8
  381.18048 20.0 20
  382.17807 11.0 11
  383.19748 6.0 6
  397.20193 24.0 24
  397.21683 55.0 55
  398.21265 12.0 12
  398.23627 9.0 9
  415.17874 8.0 8
  415.22363 1000.0 999
//