ACCESSION: MSBNK-RIKEN-PR305129
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.814383
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 339.17141614783

PK$SPLASH: splash10-004i-0390000000-91b8d21eef094b1b72a3
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  92.0498 21.0 21
  96.0833 19.0 19
  110.09757 15.0 15
  116.05368 23.0 23
  141.05061 15.0 15
  142.06242 53.0 53
  142.07246 15.0 15
  143.06726 24.0 24
  144.08028 68.0 68
  148.07234 15.0 15
  155.07227 110.0 110
  155.08038 28.0 28
  156.07866 91.0 91
  157.0782 17.0 17
  168.07733 18.0 18
  169.07661 241.0 241
  180.06851 15.0 15
  183.08322 16.0 16
  192.09377 16.0 16
  208.09651 18.0 18
  208.11328 15.0 15
  209.11092 40.0 40
  211.12231 147.0 147
  212.12608 32.0 32
  221.10143 36.0 36
  223.12331 35.0 35
  232.12009 15.0 15
  234.12627 15.0 15
  235.12494 17.0 17
  239.15558 17.0 17
  240.16032 31.0 31
  249.13716 18.0 18
  251.98848 17.0 17
  266.15826 21.0 21
  267.14069 17.0 17
  267.15775 19.0 19
  275.16324 17.0 17
  277.17038 1000.0 999
  278.16592 17.0 17
  278.1767 36.0 36
  278.1969 23.0 23
  278.41788 15.0 15
  283.13651 17.0 17
  293.15448 84.0 84
  293.16733 167.0 167
  294.16971 17.0 17
  295.16595 16.0 16
  295.1835 120.0 120
  295.19806 17.0 17
  296.18784 58.0 58
  296.20679 19.0 19
  321.15356 72.0 72
  322.16727 23.0 23
  323.18167 17.0 17
  339.16818 68.0 68
//