ACCESSION: MSBNK-RIKEN-PR301764
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$SPLASH: splash10-0006-0900000000-53becd33d9903730e015
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  68.05094 6.0 6
  77.03799 15.0 15
  79.05573 13.0 13
  81.06952 5.0 5
  90.04956 5.0 5
  91.05016 12.0 12
  91.05519 29.0 29
  103.05093 7.0 7
  103.05814 20.0 20
  108.08163 22.0 22
  109.02932 6.0 6
  115.05566 120.0 120
  116.05063 17.0 17
  116.06017 15.0 15
  117.0554 23.0 23
  117.06994 285.0 285
  118.06124 7.0 7
  118.06918 21.0 21
  118.07639 20.0 20
  124.03725 7.0 7
  124.04562 7.0 7
  127.05465 180.0 180
  128.05154 72.0 72
  128.06114 32.0 32
  129.05353 10.0 10
  129.06306 9.0 9
  129.07155 26.0 26
  130.06715 53.0 53
  142.06508 15.0 15
  142.07054 9.0 9
  143.04677 6.0 6
  143.07292 295.0 295
  144.04759 11.0 11
  144.06065 6.0 6
  144.08096 1000.0 999
  145.08554 124.0 124
  146.09283 6.0 6
  154.0623 13.0 13
  154.07162 15.0 15
  155.07312 31.0 31
  155.08257 6.0 6
  156.07176 8.0 8
  156.0815 25.0 25
  158.09145 6.0 6
  158.10083 11.0 11
  159.09895 7.0 7
  162.09488 6.0 6
  166.06503 8.0 8
  167.0737 53.0 53
  168.08127 38.0 38
  169.08755 17.0 17
  170.09581 19.0 19
  171.09724 10.0 10
  171.10399 5.0 5
  179.06995 8.0 8
  180.08192 62.0 62
  181.08572 14.0 14
  182.09251 15.0 15
  182.10263 8.0 8
  183.08694 5.0 5
  184.09895 8.0 8
  192.08315 10.0 10
  193.09273 22.0 22
  194.08641 10.0 10
  194.09662 11.0 11
  204.08115 20.0 20
  204.08789 6.0 6
  206.09718 22.0 22
  207.07759 6.0 6
  207.10493 12.0 12
  208.08833 6.0 6
  208.1064 14.0 14
  208.11588 7.0 7
  209.10666 13.0 13
  219.09358 6.0 6
  220.07997 6.0 6
  221.12109 5.0 5
//