ACCESSION: MSBNK-RIKEN-PR301476
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$SPLASH: splash10-0006-0900000000-5de1f467e7285fd6a5d0
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  66.03528 6.0 6
  77.03635 7.0 7
  77.04514 6.0 6
  79.05371 12.0 12
  80.04957 10.0 10
  91.05241 26.0 26
  91.05897 17.0 17
  93.05666 9.0 9
  94.06644 26.0 26
  95.07244 12.0 12
  99.0437 7.0 7
  103.05411 16.0 16
  106.06568 25.0 25
  107.0724 7.0 7
  108.08018 5.0 5
  115.05383 132.0 132
  116.04945 8.0 8
  116.05556 7.0 7
  117.05343 20.0 20
  117.06979 239.0 239
  118.0638 20.0 20
  118.07323 27.0 27
  119.07047 8.0 8
  127.05451 164.0 164
  128.05052 38.0 38
  128.05882 27.0 27
  128.0654 14.0 14
  129.05571 11.0 11
  129.06244 7.0 7
  130.06644 36.0 36
  131.07289 10.0 10
  132.08487 9.0 9
  134.09258 13.0 13
  134.10098 13.0 13
  142.06509 17.0 17
  142.07246 6.0 6
  143.07355 329.0 329
  144.08078 1000.0 999
  145.06496 6.0 6
  145.08322 115.0 115
  151.05634 7.0 7
  154.06596 8.0 8
  155.07491 7.0 7
  157.08792 14.0 14
  158.08614 5.0 5
  158.09911 6.0 6
  162.08743 5.0 5
  167.07721 8.0 8
  167.08527 5.0 5
  168.08348 17.0 17
  180.06973 10.0 10
  180.10521 7.0 7
  192.09616 9.0 9
  193.08672 10.0 10
  194.0955 9.0 9
  204.07993 5.0 5
  206.08087 7.0 7
  209.1228 6.0 6
  217.08618 16.0 16
  218.10524 8.0 8
  219.10161 7.0 7
  220.11192 8.0 8
  231.10385 8.0 8
  232.1044 7.0 7
//