ACCESSION: MSBNK-RIKEN-PR301335
RECORD_TITLE: Mitragynine; 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$NAME: Mitragynine
CH$COMPOUND_CLASS: Corynanthean-type alkaloids
CH$FORMULA: C₂₃H₃₀N₂O₄
CH$EXACT_MASS: 398.503
CH$SMILES: CC[C@@H]1CN2CCC3=C(NC4=C3C(OC)=CC=C4)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC
CH$IUPAC: InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1
CH$LINK: INCHIKEY LELBFTMXCIIKKX-QVRQZEMUSA-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 5.539417
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 399.2278339

PK$SPLASH: splash10-00fr-0951000000-7b53add1c4a6083df65f
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  75.04405 11.0 11
  95.05301 6.0 6
  108.08266 5.0 5
  110.09757 172.0 172
  111.10007 16.0 16
  111.10549 5.0 5
  117.07279 7.0 7
  122.09756 11.0 11
  124.11663 5.0 5
  126.0536 7.0 7
  129.05502 128.0 128
  130.05772 9.0 9
  135.08128 6.0 6
  136.07597 7.0 7
  138.05687 8.0 8
  139.07538 18.0 18
  143.0721 6.0 6
  144.08223 12.0 12
  146.09686 26.0 26
  152.07114 18.0 18
  154.12044 6.0 6
  159.06828 66.0 66
  160.07465 35.0 35
  161.08414 10.0 10
  162.09189 13.0 13
  166.08839 18.0 18
  168.10275 109.0 109
  169.10255 13.0 13
  171.10301 35.0 35
  172.10753 6.0 6
  174.0603 6.0 6
  174.09241 1000.0 999
  174.1312 12.0 12
  175.09589 132.0 132
  176.10242 16.0 16
  177.09547 9.0 9
  178.13 5.0 5
  180.10225 14.0 14
  182.11848 13.0 13
  185.08467 6.0 6
  186.09074 15.0 15
  186.10217 5.0 5
  187.09766 8.0 8
  188.10941 24.0 24
  194.1188 61.0 61
  195.12187 6.0 6
  197.08443 5.0 5
  199.09917 10.0 10
  200.10782 79.0 79
  201.11087 10.0 10
  202.12183 22.0 22
  202.1284 10.0 10
  206.11829 31.0 31
  210.09312 25.0 25
  212.10609 20.0 20
  224.12886 17.0 17
  226.10727 6.0 6
  226.14505 378.0 378
  227.1487 54.0 54
  228.14774 7.0 7
  228.15839 6.0 6
  229.13145 10.0 10
  234.09581 6.0 6
  236.10867 16.0 16
  238.08833 8.0 8
  238.14587 345.0 345
  239.13177 7.0 7
  239.14926 55.0 55
  252.09917 6.0 6
  255.14977 26.0 26
  264.10059 6.0 6
  266.12198 13.0 13
  266.15616 9.0 9
  270.11588 22.0 22
  278.15485 9.0 9
  283.1698 5.0 5
  283.18689 14.0 14
  284.13226 9.0 9
  296.12839 14.0 14
  309.16217 5.0 5
  324.1604 8.0 8
  328.15942 13.0 13
  335.17593 13.0 13
  367.20276 66.0 66
  368.2045 18.0 18
  371.20441 5.0 5
  399.19525 9.0 9
  399.22882 184.0 184
//