ACCESSION: MSBNK-RIKEN-PR305113
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$SPLASH: splash10-004i-0390000000-1885846125ff1eb6fab1
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  60.99298 30.0 30
  69.03266 18.0 18
  116.04756 15.0 15
  116.79018 15.0 15
  123.01637 18.0 18
  123.07907 16.0 16
  123.86156 15.0 15
  134.10881 17.0 17
  142.06726 96.0 96
  142.07542 20.0 20
  143.0648 16.0 16
  143.07393 55.0 55
  144.07793 48.0 48
  148.04279 18.0 18
  155.06664 18.0 18
  155.07515 62.0 62
  155.08392 20.0 20
  156.07452 20.0 20
  156.08327 34.0 34
  156.09105 19.0 19
  159.09688 27.0 27
  163.15854 17.0 17
  169.06929 65.0 65
  169.07927 192.0 192
  170.10074 15.0 15
  180.0666 16.0 16
  181.08058 21.0 21
  183.10611 15.0 15
  184.10759 34.0 34
  193.07706 17.0 17
  193.10495 15.0 15
  196.10469 40.0 40
  197.09418 16.0 16
  202.72714 15.0 15
  207.10156 20.0 20
  209.10136 15.0 15
  209.1192 15.0 15
  211.11806 22.0 22
  211.13173 60.0 60
  212.12233 18.0 18
  221.11873 15.0 15
  222.10542 19.0 19
  223.13361 15.0 15
  224.12469 19.0 19
  234.11957 21.0 21
  236.14528 20.0 20
  237.13976 43.0 43
  237.14658 13.0 13
  238.15614 21.0 21
  238.9913 16.0 16
  239.15878 20.0 20
  239.17809 26.0 26
  239.86929 17.0 17
  240.18022 19.0 19
  241.40799 18.0 18
  246.78325 17.0 17
  252.16362 18.0 18
  259.12717 15.0 15
  263.15448 16.0 16
  265.1355 18.0 18
  267.13525 25.0 25
  267.14697 18.0 18
  275.15012 19.0 19
  277.13739 39.0 39
  277.17264 1000.0 999
  278.17261 236.0 236
  279.17087 33.0 33
  279.18353 18.0 18
  291.14743 35.0 35
  292.15308 23.0 23
  292.78278 19.0 19
  293.16934 172.0 172
  294.16919 34.0 34
  295.18176 253.0 253
  295.20004 32.0 32
  296.17093 15.0 15
  296.18994 45.0 45
  321.16656 53.0 53
  322.16052 66.0 66
  339.17123 65.0 65
  339.18723 16.0 16
//