ACCESSION: MSBNK-RIKEN-PR301536
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 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 4.004416
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 355.2016192

PK$SPLASH: splash10-0006-0920000000-73d189a3b189c5eb3775
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  94.06738 6.0 6
  108.08159 11.0 11
  117.07017 16.0 16
  130.06076 9.0 9
  130.06667 5.0 5
  134.09676 36.0 36
  143.07678 9.0 9
  144.08156 1000.0 999
  144.11659 14.0 14
  145.08479 136.0 136
  146.09377 9.0 9
  152.10919 9.0 9
  158.0968 23.0 23
  159.09573 6.0 6
  162.08902 13.0 13
  174.09006 6.0 6
  180.10127 40.0 40
  180.10983 12.0 12
  192.10239 81.0 81
  193.10208 10.0 10
  194.11768 126.0 126
  195.1174 14.0 14
  206.12083 14.0 14
  208.11386 12.0 12
  210.11761 5.0 5
  212.12901 199.0 199
  213.13275 24.0 24
  220.11755 6.0 6
  221.11858 6.0 6
  224.12836 186.0 186
  225.123 6.0 6
  225.13289 14.0 14
  248.14537 11.0 11
  260.13342 5.0 5
  308.16019 6.0 6
  323.18097 8.0 8
  337.1759 9.0 9
  337.19632 24.0 24
  338.18951 5.0 5
  355.2034 119.0 119
//