ACCESSION: MSBNK-RIKEN-PR301776
RECORD_TITLE: Tetrahydroalstonine; 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$NAME: Tetrahydroalstonine
CH$COMPOUND_CLASS: Yohimbine alkaloids
CH$FORMULA: C₂₁H₂₄N₂O₃
CH$EXACT_MASS: 352.434
CH$SMILES: COC(=O)C1=COC(C)C2CN3CCC4=C(NC5=CC=CC=C45)C3CC12
CH$IUPAC: InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3
CH$LINK: INCHIKEY GRTOGORTSDXSFK-UHFFFAOYSA-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 4.873116
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 353.1859691

PK$SPLASH: splash10-0006-0900000000-5f8e6548e09915fbe6f8
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  77.04227 9.0 9
  90.04454 5.0 5
  91.05467 25.0 25
  91.0609 12.0 12
  93.05933 5.0 5
  103.05226 6.0 6
  103.05844 10.0 10
  108.08195 13.0 13
  115.05418 113.0 113
  116.04814 11.0 11
  116.05451 6.0 6
  116.06367 15.0 15
  117.03867 9.0 9
  117.07038 222.0 222
  118.06366 16.0 16
  118.07313 24.0 24
  122.02512 6.0 6
  124.04398 6.0 6
  127.05488 184.0 184
  128.03941 7.0 7
  128.05141 66.0 66
  128.05969 34.0 34
  129.05505 8.0 8
  129.06947 26.0 26
  130.0611 10.0 10
  130.07111 14.0 14
  131.0733 6.0 6
  142.06616 14.0 14
  142.07349 13.0 13
  143.0744 322.0 322
  143.09415 5.0 5
  144.05846 7.0 7
  144.08197 1000.0 999
  145.06528 6.0 6
  145.08429 138.0 138
  146.09253 11.0 11
  153.05646 6.0 6
  153.06866 5.0 5
  154.06567 16.0 16
  154.07594 9.0 9
  155.07227 17.0 17
  155.08228 8.0 8
  156.08083 27.0 27
  157.08807 16.0 16
  158.09422 21.0 21
  162.09579 6.0 6
  167.06628 29.0 29
  167.07509 44.0 44
  168.07353 24.0 24
  168.08273 60.0 60
  169.0694 9.0 9
  169.08107 8.0 8
  169.09244 10.0 10
  170.09755 20.0 20
  179.07091 5.0 5
  180.0824 41.0 41
  181.07845 5.0 5
  181.09099 12.0 12
  182.08847 6.0 6
  182.09834 6.0 6
  191.07852 6.0 6
  193.09026 10.0 10
  194.09596 20.0 20
  195.09245 5.0 5
  204.08215 11.0 11
  205.08585 12.0 12
  206.08691 5.0 5
  206.099 13.0 13
  207.10811 6.0 6
  208.10143 8.0 8
  208.11398 6.0 6
  217.08806 7.0 7
  218.10059 26.0 26
  221.11491 6.0 6
  222.12865 5.0 5
  234.13066 5.0 5
  353.19312 7.0 7
//