ACCESSION: MSBNK-RIKEN-PR301473
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$SPLASH: splash10-0006-0922000000-cd6bd469b4829e42f8a7
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  70.06747 9.0 9
  98.10017 34.0 34
  110.08528 8.0 8
  110.09642 102.0 102
  111.1012 11.0 11
  116.05131 10.0 10
  117.07053 11.0 11
  120.41689 7.0 7
  124.11273 13.0 13
  124.12044 6.0 6
  129.05411 60.0 60
  129.07091 5.0 5
  132.04814 5.0 5
  134.05902 9.0 9
  139.06906 8.0 8
  144.06766 7.0 7
  144.07916 17.0 17
  147.0687 9.0 9
  148.07584 16.0 16
  150.0508 9.0 9
  152.06703 6.0 6
  152.07504 6.0 6
  154.11856 8.0 8
  159.07008 6.0 6
  160.04207 5.0 5
  162.0555 36.0 36
  162.07584 9.0 9
  162.08728 25.0 25
  162.09363 38.0 38
  163.09236 8.0 8
  165.09386 6.0 6
  168.1004 36.0 36
  171.09952 16.0 16
  171.10677 10.0 10
  172.07565 40.0 40
  174.08775 20.0 20
  174.09697 9.0 9
  175.06053 97.0 97
  177.07578 5.0 5
  178.12308 6.0 6
  190.08554 1000.0 999
  191.08914 160.0 160
  192.09258 15.0 15
  194.11174 7.0 7
  194.11909 18.0 18
  195.11906 7.0 7
  197.11769 6.0 6
  198.09421 6.0 6
  206.11635 18.0 18
  208.13416 5.0 5
  211.07892 5.0 5
  216.09776 10.0 10
  226.14476 100.0 100
  226.16513 6.0 6
  227.11687 61.0 61
  227.1458 15.0 15
  228.12431 9.0 9
  228.14867 6.0 6
  238.14516 152.0 152
  239.14136 17.0 17
  239.15825 6.0 6
  240.15764 64.0 64
  245.12267 8.0 8
  245.13695 7.0 7
  271.15292 6.0 6
  281.16501 63.0 63
  281.17664 15.0 15
  282.15506 6.0 6
  282.17007 11.0 11
  297.15448 6.0 6
  299.17456 29.0 29
  299.18576 14.0 14
  300.17776 7.0 7
  381.15872 7.0 7
  381.18036 30.0 30
  381.19598 9.0 9
  382.17847 13.0 13
  382.19293 17.0 17
  383.18338 8.0 8
  383.20773 7.0 7
  397.16452 11.0 11
  397.21094 281.0 281
  398.19571 9.0 9
  398.21756 57.0 57
  399.21646 17.0 17
  415.194 8.0 8
  415.22348 160.0 160
//