ACCESSION: MSBNK-RIKEN-PR301438
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$SPLASH: splash10-0006-0900000000-a6143a31705dd511d7f0
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  91.05441 6.0 6
  115.03482 5.0 5
  116.06755 7.0 7
  117.0608 16.0 16
  117.07077 13.0 13
  118.0639 5.0 5
  119.04874 18.0 18
  121.05894 7.0 7
  121.06563 23.0 23
  127.05836 6.0 6
  130.06131 12.0 12
  130.06953 5.0 5
  132.07979 107.0 107
  133.08694 29.0 29
  133.09283 9.0 9
  144.08224 112.0 112
  145.02184 5.0 5
  145.06105 17.0 17
  145.08977 271.0 271
  145.10939 6.0 6
  146.06 10.0 10
  146.08369 6.0 6
  146.09267 20.0 20
  146.09946 16.0 16
  147.0629 32.0 32
  147.07082 15.0 15
  148.03584 10.0 10
  148.07648 11.0 11
  160.0757 85.0 85
  161.0833 131.0 131
  162.09155 461.0 461
  162.2301 7.0 7
  163.07616 6.0 6
  163.09581 57.0 57
  172.07521 5.0 5
  173.08275 34.0 34
  174.05222 10.0 10
  174.09154 77.0 77
  175.0683 12.0 12
  175.09373 17.0 17
  176.07126 72.0 72
  188.06947 158.0 158
  189.07399 38.0 38
  190.06296 6.0 6
  190.08755 1000.0 999
  191.0914 235.0 235
  192.08215 14.0 14
  192.09373 22.0 22
  192.10803 9.0 9
  206.11067 25.0 25
  206.12093 53.0 53
//