ACCESSION: MSBNK-RIKEN-PR305144
RECORD_TITLE: Rauwolscine; 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$NAME: Rauwolscine
CH$COMPOUND_CLASS: Yohimbine alkaloids
CH$FORMULA: C₂₁H₂₆N₂O₃
CH$EXACT_MASS: 354.45
CH$SMILES: COC(=O)C1C(O)CCC2CN3CCC4=C(NC5=CC=CC=C45)C3CC12
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3
CH$LINK: INCHIKEY BLGXFZZNTVWLAY-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 4.007733
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 353.18706624783

PK$SPLASH: splash10-0006-0793000000-864dbf390171be8c1e0d
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  94.03327 58.0 58
  96.04585 156.0 156
  99.03993 78.0 78
  99.04491 52.0 52
  107.05238 69.0 69
  130.06046 52.0 52
  135.04562 61.0 61
  136.07585 69.0 69
  143.07213 118.0 118
  144.0851 52.0 52
  151.07878 112.0 112
  156.08289 354.0 354
  158.10139 101.0 101
  159.0916 58.0 58
  167.06026 176.0 176
  169.07333 239.0 239
  169.0799 207.0 207
  170.07777 52.0 52
  178.0914 130.0 130
  181.0667 69.0 69
  183.08899 236.0 236
  183.10004 55.0 55
  185.10524 133.0 133
  185.11519 52.0 52
  186.10373 61.0 61
  194.09589 55.0 55
  195.06714 66.0 66
  195.09572 84.0 84
  197.11189 69.0 69
  210.09364 72.0 72
  220.1057 55.0 55
  223.11755 52.0 52
  232.08913 58.0 58
  233.10524 124.0 124
  234.08844 63.0 63
  235.0809 61.0 61
  236.09679 138.0 138
  238.12131 52.0 52
  247.12877 69.0 69
  248.1082 72.0 72
  250.13533 81.0 81
  260.10077 63.0 63
  264.14001 55.0 55
  265.12228 66.0 66
  265.13034 95.0 95
  265.14313 72.0 72
  266.14133 55.0 55
  274.12952 72.0 72
  275.15567 245.0 245
  277.17325 118.0 118
  291.14182 52.0 52
  293.1673 1000.0 999
  294.16916 285.0 285
  295.17572 61.0 61
  303.13803 81.0 81
  303.15533 239.0 239
  304.15637 187.0 187
  321.15283 55.0 55
  321.17142 58.0 58
  321.19 63.0 63
  322.16537 147.0 147
  335.18082 150.0 150
  353.18491 135.0 135
  353.19687 190.0 190
//