ACCESSION: MSBNK-RIKEN-PR305152
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$SPLASH: splash10-0006-0893000000-93452fa8cbcfe590e646
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  95.05445 67.0 67
  109.05994 65.0 65
  123.03406 59.0 59
  130.06769 73.0 73
  136.07939 67.0 67
  142.0704 105.0 105
  155.06853 54.0 54
  156.08034 364.0 364
  157.08696 49.0 49
  167.06352 151.0 151
  168.07523 97.0 97
  169.07944 431.0 431
  169.1051 73.0 73
  170.0742 54.0 54
  178.07874 70.0 70
  178.08813 248.0 248
  180.08348 121.0 121
  182.10271 51.0 51
  183.09012 162.0 162
  184.10393 59.0 59
  186.10759 81.0 81
  192.08139 54.0 54
  194.09692 51.0 51
  197.11153 162.0 162
  220.09326 65.0 65
  221.10492 54.0 54
  225.10031 51.0 51
  234.12688 49.0 49
  235.09502 105.0 105
  236.10536 70.0 70
  247.1234 57.0 57
  248.10953 67.0 67
  249.13335 89.0 89
  251.15294 57.0 57
  266.11911 54.0 54
  266.13583 57.0 57
  273.14532 113.0 113
  275.15253 221.0 221
  277.16849 119.0 119
  285.13962 49.0 49
  291.15308 54.0 54
  293.09677 49.0 49
  293.16519 1000.0 999
  294.15381 108.0 108
  294.16974 197.0 197
  295.17725 108.0 108
  303.12823 49.0 49
  303.16034 466.0 466
  304.16519 75.0 75
  321.14993 97.0 97
  321.16653 148.0 148
  322.16782 49.0 49
  330.92737 84.0 84
  353.18344 57.0 57
  353.19543 81.0 81
//