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MassBank Record: PR301423

Dehydrosalsolidine; LC-ESI-QTOF; MS2

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

ACCESSION: PR301423
RECORD_TITLE: Dehydrosalsolidine; 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$NAME: Dehydrosalsolidine
CH$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$SPLASH: splash10-0006-0900000000-cc8c54d966604b476da6
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  103.05612 11.0 11
  105.07355 11.0 11
  115.05423 38.0 38
  116.06097 14.0 14
  117.06963 13.0 13
  119.04781 19.0 19
  121.06648 29.0 29
  127.05423 13.0 13
  130.06473 17.0 17
  131.07181 10.0 10
  132.0562 5.0 5
  132.08084 123.0 123
  133.0858 26.0 26
  134.05748 7.0 7
  134.09927 6.0 6
  144.08107 132.0 132
  145.06058 8.0 8
  145.08911 372.0 372
  146.06128 16.0 16
  146.09337 51.0 51
  146.10013 14.0 14
  147.04041 6.0 6
  147.05463 6.0 6
  147.06728 52.0 52
  148.07582 8.0 8
  149.06267 10.0 10
  150.06798 5.0 5
  160.06349 6.0 6
  160.07675 56.0 56
  161.05904 6.0 6
  161.07793 32.0 32
  161.08513 45.0 45
  161.09598 11.0 11
  162.09169 426.0 426
  163.0742 6.0 6
  163.09593 55.0 55
  172.07516 12.0 12
  173.08731 28.0 28
  174.06227 8.0 8
  174.09264 93.0 93
  175.06204 6.0 6
  175.09377 8.0 8
  175.10452 9.0 9
  176.0704 74.0 74
  177.07256 6.0 6
  188.07205 140.0 140
  189.07571 9.0 9
  190.04852 6.0 6
  190.08673 1000.0 999
  191.06709 8.0 8
  191.091 235.0 235
  192.09062 19.0 19
  192.10674 9.0 9
  206.11818 95.0 95
//

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