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MassBank Record: MSBNK-RIKEN-PR301411

Dehydrosalsolidine; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR301411
RECORD_TITLE: Dehydrosalsolidine; 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$NAME: Dehydrosalsolidine
CH$COMPOUND_CLASS: Dihydroisoquinolines
CH$FORMULA: C12H15NO2
CH$EXACT_MASS: 205.257
CH$SMILES: COC1=C(OC)C=C2C(C)=NCCC2=C1
CH$IUPAC: InChI=1S/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3
CH$LINK: INCHIKEY VASUQTGZAPZKFK-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 2.931217
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 206.1175552

PK$SPLASH: splash10-01qd-0900000000-de77185b6b2081f7a555
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  60.67058 37.0 37
  77.03033 98.0 98
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  103.04407 33.0 33
  103.05031 52.0 52
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  103.06104 39.0 39
  107.02922 35.0 35
  107.0435 46.0 46
  107.07296 33.0 33
  115.04253 39.0 39
  115.05466 285.0 285
  116.05122 42.0 42
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  162.08804 91.0 91
  162.10106 33.0 33
  163.09265 66.0 66
  163.85406 33.0 33
  172.04735 33.0 33
  172.06917 40.0 40
  172.08243 54.0 54
  174.05035 40.0 40
  174.05951 48.0 48
  174.09468 85.0 85
  175.05582 42.0 42
  175.06407 118.0 118
  175.09914 33.0 33
  186.05984 46.0 46
  188.06316 118.0 118
  188.07585 304.0 304
  190.07965 127.0 127
  190.08669 453.0 453
  191.08472 118.0 118
  191.09416 79.0 79
  191.36288 75.0 75
  204.10001 40.0 40
//

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