ACCESSION: MSBNK-RIKEN-PR301457
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$SPLASH: splash10-0006-0931000000-6607546ce814d09e3793
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  98.09639 20.0 20
  110.0975 141.0 141
  124.10861 20.0 20
  124.11383 6.0 6
  129.05621 45.0 45
  129.06746 8.0 8
  133.05177 16.0 16
  134.05838 6.0 6
  135.04939 6.0 6
  137.12035 6.0 6
  138.05435 6.0 6
  139.07089 6.0 6
  144.08531 8.0 8
  145.07153 5.0 5
  147.07274 8.0 8
  150.05623 6.0 6
  154.08708 5.0 5
  162.05325 37.0 37
  162.09258 34.0 34
  168.10025 23.0 23
  168.10672 28.0 28
  169.09813 13.0 13
  171.09966 17.0 17
  172.0739 46.0 46
  174.0851 8.0 8
  174.09444 18.0 18
  175.06255 104.0 104
  175.09557 6.0 6
  176.07635 5.0 5
  190.06065 6.0 6
  190.08644 1000.0 999
  191.09058 147.0 147
  192.08961 5.0 5
  192.10429 16.0 16
  194.11348 23.0 23
  194.12772 9.0 9
  197.11752 5.0 5
  206.11832 9.0 9
  208.13188 12.0 12
  216.09882 6.0 6
  226.14233 140.0 140
  227.10042 5.0 5
  227.11357 16.0 16
  227.12138 32.0 32
  227.14891 27.0 27
  238.14334 130.0 130
  239.1265 16.0 16
  239.14539 19.0 19
  240.15974 47.0 47
  240.17957 6.0 6
  252.17166 8.0 8
  271.13419 5.0 5
  271.14627 15.0 15
  281.16553 63.0 63
  282.1633 15.0 15
  282.17105 7.0 7
  293.04471 5.0 5
  299.17407 35.0 35
  300.16794 7.0 7
  325.1503 6.0 6
  381.18237 50.0 50
  382.189 12.0 12
  383.20541 11.0 11
  395.19238 5.0 5
  397.16998 6.0 6
  397.20984 233.0 233
  398.21286 55.0 55
  398.23877 9.0 9
  399.22427 15.0 15
  415.18307 9.0 9
  415.2251 133.0 133
//