ACCESSION: MSBNK-RIKEN-PR305117
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$SPLASH: splash10-000i-0149000000-635ab51ffee42a253302
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  120.05837 7.0 7
  123.07956 5.0 5
  140.10716 6.0 6
  142.07103 15.0 15
  143.06262 7.0 7
  143.07487 6.0 6
  144.07915 6.0 6
  144.08493 8.0 8
  152.1172 8.0 8
  155.07648 11.0 11
  156.08052 16.0 16
  156.08881 10.0 10
  161.75781 8.0 8
  168.05608 5.0 5
  169.07561 29.0 29
  170.07707 7.0 7
  178.08087 5.0 5
  182.10243 5.0 5
  183.08499 5.0 5
  183.09204 6.0 6
  199.25958 6.0 6
  207.10056 5.0 5
  211.12189 5.0 5
  211.12875 16.0 16
  221.10756 8.0 8
  233.11224 6.0 6
  237.13812 5.0 5
  237.14716 7.0 7
  239.16042 6.0 6
  252.14946 5.0 5
  263.15173 5.0 5
  273.14038 5.0 5
  274.13312 5.0 5
  275.15527 6.0 6
  277.16965 185.0 185
  278.15997 5.0 5
  278.17657 16.0 16
  279.17865 10.0 10
  289.64865 6.0 6
  293.02417 6.0 6
  293.16666 36.0 36
  294.17532 10.0 10
  295.18161 129.0 129
  296.19073 10.0 10
  297.18109 7.0 7
  321.15561 42.0 42
  321.16827 12.0 12
  339.16959 1000.0 999
//