ACCESSION: MSBNK-RIKEN-PR301460
RECORD_TITLE: Yohimbic Acid; 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$NAME: Yohimbic Acid
CH$COMPOUND_CLASS: Corynanthean-type alkaloids
CH$FORMULA: C₂₀H₂₄N₂O₃
CH$EXACT_MASS: 340.423
CH$SMILES: OC1CCC2CN3CCC4=C(NC5=CC=CC=C45)C3CC2C1C(O)=O
CH$IUPAC: InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)
CH$LINK: INCHIKEY AADVZSXPNRLYLV-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 3.8201
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 341.1859691

PK$SPLASH: splash10-0006-0900000000-03fba64ab20f624b6d61
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  67.0568 5.0 5
  77.04069 13.0 13
  79.05537 9.0 9
  91.05452 57.0 57
  94.06754 16.0 16
  99.04494 5.0 5
  103.05627 14.0 14
  105.06473 7.0 7
  106.0652 9.0 9
  107.07372 6.0 6
  107.09068 5.0 5
  115.0548 129.0 129
  115.0611 28.0 28
  116.05123 21.0 21
  116.05956 29.0 29
  117.05207 10.0 10
  117.06027 41.0 41
  117.07055 249.0 249
  118.06514 13.0 13
  118.07557 34.0 34
  119.07765 5.0 5
  120.0822 8.0 8
  122.0981 6.0 6
  127.05451 149.0 149
  128.04942 41.0 41
  128.05667 25.0 25
  129.05685 18.0 18
  129.06921 6.0 6
  130.06114 16.0 16
  130.06697 19.0 19
  131.07407 6.0 6
  133.08452 12.0 12
  134.09682 19.0 19
  142.06705 18.0 18
  142.07549 7.0 7
  143.07288 294.0 294
  144.08095 1000.0 999
  145.06657 8.0 8
  145.0847 127.0 127
  146.08969 16.0 16
  148.11057 5.0 5
  154.06517 15.0 15
  155.06314 6.0 6
  156.08133 7.0 7
  156.0882 6.0 6
  157.07852 6.0 6
  158.09203 7.0 7
  162.08751 9.0 9
  167.07898 11.0 11
  168.07903 14.0 14
  169.07994 7.0 7
  180.08096 29.0 29
  180.10629 16.0 16
  181.08902 17.0 17
  191.07204 6.0 6
  193.0909 9.0 9
  194.0934 8.0 8
  198.11725 6.0 6
  204.08032 20.0 20
  205.08987 13.0 13
  206.09692 6.0 6
  217.08978 11.0 11
  218.09731 15.0 15
  220.11513 13.0 13
  230.09877 14.0 14
  232.10838 8.0 8
//