ACCESSION: MSBNK-RIKEN-PR301442
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$SPLASH: splash10-00lf-0900000000-1860b67c1bf13ef9e633
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  65.03339 50.0 50
  77.03706 115.0 115
  77.04227 50.0 50
  90.03929 36.0 36
  91.05321 44.0 44
  92.05473 50.0 50
  104.06109 66.0 66
  105.07057 95.0 95
  114.04825 50.0 50
  115.05311 149.0 149
  116.06132 36.0 36
  117.05906 499.0 499
  118.07484 36.0 36
  118.73162 40.0 40
  119.04709 40.0 40
  121.06732 123.0 123
  130.05841 34.0 34
  130.07161 87.0 87
  131.07108 105.0 105
  132.067 66.0 66
  132.0816 1000.0 999
  133.07924 50.0 50
  133.08551 111.0 111
  133.09096 109.0 109
  134.09598 38.0 38
  143.06052 58.0 58
  143.06958 89.0 89
  144.08002 396.0 396
  144.08798 87.0 87
  145.0592 91.0 91
  145.06894 36.0 36
  145.08194 34.0 34
  145.09229 137.0 137
  146.04469 60.0 60
  146.05504 62.0 62
  146.06204 34.0 34
  146.07104 50.0 50
  146.09415 34.0 34
  147.06464 115.0 115
  148.04239 38.0 38
  149.06078 50.0 50
  160.06956 91.0 91
  160.07799 249.0 249
  161.09409 52.0 52
  162.07927 36.0 36
  162.09421 78.0 78
  163.09869 40.0 40
  172.03485 52.0 52
  174.05128 68.0 68
  174.0807 36.0 36
  174.0985 40.0 40
  175.06227 34.0 34
  177.06894 78.0 78
  188.07011 509.0 508
  190.08354 449.0 449
  190.09671 163.0 163
  191.08365 68.0 68
  192.09746 38.0 38
  206.11272 85.0 85
//