ACCESSION: MSBNK-RIKEN-PR301492
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$SPLASH: splash10-0006-0900000000-5466d142138d56c450f8
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  77.0436 6.0 6
  79.05592 5.0 5
  80.05064 19.0 19
  91.05469 67.0 67
  92.05829 5.0 5
  94.06579 11.0 11
  95.06967 8.0 8
  103.05234 6.0 6
  103.05812 8.0 8
  104.05711 7.0 7
  106.06397 21.0 21
  107.07534 8.0 8
  110.10132 5.0 5
  115.05382 128.0 128
  116.02863 5.0 5
  116.05029 21.0 21
  116.05896 33.0 33
  117.05396 27.0 27
  117.06949 300.0 300
  118.05865 9.0 9
  118.0665 20.0 20
  118.07564 12.0 12
  120.07742 7.0 7
  127.05345 130.0 130
  128.04677 47.0 47
  128.0593 32.0 32
  129.05101 18.0 18
  129.0603 14.0 14
  130.06453 45.0 45
  132.08208 9.0 9
  133.08885 11.0 11
  134.10065 26.0 26
  136.11322 15.0 15
  142.06647 30.0 30
  143.05251 6.0 6
  143.07297 328.0 328
  144.05948 6.0 6
  144.08093 1000.0 999
  145.08377 99.0 99
  148.328 6.0 6
  156.08159 16.0 16
  157.08533 12.0 12
  158.09058 5.0 5
  167.07509 5.0 5
  168.08264 20.0 20
  169.08936 8.0 8
  180.07849 13.0 13
  182.09947 15.0 15
  192.08649 5.0 5
  193.09164 7.0 7
  194.09164 15.0 15
  198.1059 6.0 6
  204.07959 9.0 9
  206.09009 13.0 13
  206.10088 6.0 6
  207.09181 6.0 6
  209.10101 6.0 6
  217.07973 7.0 7
  230.0912 8.0 8
  230.10281 16.0 16
  298.15689 10.0 10
  341.18942 10.0 10
//