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MassBank Record: PR301505

Rauwolscine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR301505
RECORD_TITLE: Rauwolscine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-0006-0921000000-31a642b51e9deae6c788
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  108.08092 7.0 7
  117.07182 26.0 26
  118.06376 7.0 7
  127.05555 6.0 6
  130.06444 5.0 5
  134.09586 24.0 24
  143.07291 6.0 6
  144.08139 1000.0 999
  144.11571 8.0 8
  145.08475 118.0 118
  146.08585 10.0 10
  152.10794 8.0 8
  158.09859 18.0 18
  162.0919 22.0 22
  174.09692 7.0 7
  180.10284 42.0 42
  181.10735 8.0 8
  192.10246 81.0 81
  193.10826 16.0 16
  194.11855 115.0 115
  195.11998 13.0 13
  206.1145 14.0 14
  206.12244 5.0 5
  208.10817 9.0 9
  210.11571 7.0 7
  212.12871 200.0 200
  213.12703 14.0 14
  213.13593 14.0 14
  220.1102 9.0 9
  224.12935 163.0 163
  225.12524 6.0 6
  225.13576 14.0 14
  260.14792 7.0 7
  305.16544 9.0 9
  306.1546 6.0 6
  337.18658 17.0 17
  337.20316 9.0 9
  338.17126 8.0 8
  338.19754 10.0 10
  355.20029 95.0 95
  355.21198 28.0 28
//

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