MassBank Record: MSBNK-RIKEN-PR301489
ACCESSION: MSBNK-RIKEN-PR301489
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: splash10-0006-0932000000-1f47ae82709adeed07eb
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
98.09364 12.0 12
110.08462 5.0 5
110.09517 68.0 68
110.10162 36.0 36
111.09889 6.0 6
116.04756 5.0 5
124.10086 5.0 5
129.05249 41.0 41
130.06381 7.0 7
131.0717 7.0 7
133.05367 13.0 13
138.06094 16.0 16
139.07117 8.0 8
144.08089 18.0 18
144.08855 13.0 13
147.07097 6.0 6
147.07954 10.0 10
158.06059 7.0 7
162.05721 28.0 28
162.09082 43.0 43
162.10062 16.0 16
162.10834 6.0 6
165.08658 7.0 7
168.10303 53.0 53
169.1071 11.0 11
171.10204 17.0 17
172.0757 45.0 45
172.0889 9.0 9
173.0688 11.0 11
174.09399 7.0 7
175.05287 10.0 10
175.06413 58.0 58
176.06956 5.0 5
188.10464 5.0 5
190.05841 6.0 6
190.08694 1000.0 999
191.09193 132.0 132
192.09796 11.0 11
194.11241 13.0 13
194.13051 5.0 5
202.08508 7.0 7
206.12567 12.0 12
208.13292 7.0 7
216.10495 13.0 13
226.1402 71.0 71
226.15164 53.0 53
227.11246 28.0 28
227.12157 26.0 26
227.1436 7.0 7
227.15269 9.0 9
228.14662 8.0 8
229.13557 5.0 5
238.1176 9.0 9
238.14325 117.0 117
239.12933 6.0 6
239.1485 32.0 32
240.1573 49.0 49
245.11925 5.0 5
245.13409 11.0 11
271.14523 8.0 8
280.12732 7.0 7
281.12994 5.0 5
281.14056 8.0 8
281.16272 48.0 48
281.17288 23.0 23
282.16339 9.0 9
282.17529 7.0 7
299.16995 22.0 22
299.18884 7.0 7
341.15259 6.0 6
381.17465 36.0 36
381.1936 10.0 10
382.18271 12.0 12
382.20471 8.0 8
383.18442 9.0 9
383.20004 17.0 17
397.17029 11.0 11
397.21085 269.0 269
398.2023 11.0 11
398.21298 31.0 31
398.23618 9.0 9
399.21185 7.0 7
415.1973 25.0 25
415.22357 116.0 116
//