ACCESSION: MSBNK-RIKEN-PR301427
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$SPLASH: splash10-00lv-0900000000-4f24996d3159080e2b6f
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  77.00536 42.0 42
  77.03559 57.0 57
  78.04558 35.0 35
  79.05436 40.0 40
  91.05373 150.0 150
  91.05885 67.0 67
  94.06411 28.0 28
  104.05769 48.0 48
  105.06865 85.0 85
  109.02162 28.0 28
  115.05593 387.0 387
  116.05811 67.0 67
  116.06892 48.0 48
  117.03645 30.0 30
  117.04966 30.0 30
  117.06007 238.0 238
  118.06846 35.0 35
  119.04995 188.0 188
  120.04669 35.0 35
  121.06384 30.0 30
  121.07116 37.0 37
  127.05441 30.0 30
  128.0498 48.0 48
  130.06491 118.0 118
  131.05185 37.0 37
  131.07849 102.0 102
  132.05869 28.0 28
  132.08131 1000.0 999
  132.09317 42.0 42
  135.07181 37.0 37
  144.08139 393.0 393
  145.06433 32.0 32
  145.07175 28.0 28
  145.08791 368.0 368
  146.05309 40.0 40
  146.06322 142.0 142
  147.04524 28.0 28
  147.05824 60.0 60
  147.06767 392.0 392
  147.08009 62.0 62
  148.03333 40.0 40
  149.06703 33.0 33
  151.27942 35.0 35
  160.07523 202.0 202
  161.08755 37.0 37
  162.08548 190.0 190
  162.10037 60.0 60
  172.03897 57.0 57
  173.08011 40.0 40
  174.05933 115.0 115
  174.08032 33.0 33
  174.09131 55.0 55
  175.07004 53.0 53
  175.09166 48.0 48
  176.07655 30.0 30
  177.07271 40.0 40
  188.07106 402.0 402
  190.08565 517.0 516
  191.10001 37.0 37
  192.08568 32.0 32
//