ACCESSION: MSBNK-RIKEN-PR308866
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: Annotation level-1

CH$NAME: Yohimbic Acid
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₀H₂₄N₂O₃
CH$EXACT_MASS: 340.423
CH$SMILES: OC1CCC2CN3CCC4=C(NC5=C4C=CC=C5)C3CC2C1C(O)=O
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.81
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 339.17142

PK$SPLASH: splash10-000i-0149000000-a48b0fc001d9c668539d
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  121.06535 20.0 5
  136.99245 25.0 7
  138.09253 25.0 7
  142.06755 45.0 12
  143.07507 20.0 5
  155.07115 62.0 17
  155.07692 22.0 6
  156.08092 36.0 10
  169.08098 133.0 37
  170.07826 18.0 5
  178.09363 37.0 10
  179.09621 32.0 9
  181.0692 20.0 5
  183.08609 21.0 6
  183.09561 55.0 15
  196.09077 25.0 7
  209.0979 18.0 5
  209.23022 26.0 7
  210.11725 19.0 5
  211.1151 28.0 8
  212.11116 20.0 5
  219.79266 20.0 5
  221.10048 19.0 5
  223.12843 18.0 5
  232.11659 24.0 7
  233.10757 21.0 6
  239.15674 22.0 6
  249.12932 25.0 7
  249.14468 21.0 6
  267.14185 20.0 5
  275.15286 27.0 7
  277.17056 851.0 234
  277.19196 18.0 5
  278.17505 82.0 23
  293.16528 163.0 45
  294.14886 23.0 6
  294.16925 91.0 25
  295.18286 308.0 85
  296.18759 99.0 27
  303.15033 38.0 10
  321.16431 169.0 46
  322.17053 18.0 5
  339.17123 3640.0 999
//