ACCESSION: MSBNK-RIKEN-PR300923
RECORD_TITLE: Hydrocotarnine; 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$NAME: Hydrocotarnine
CH$COMPOUND_CLASS: Tetrahydroisoquinolines
CH$FORMULA: C₁₂H₁₅NO₃
CH$EXACT_MASS: 221.256
CH$SMILES: COC1=C2CN(C)CCC2=CC2=C1OCO2
CH$IUPAC: InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3
CH$LINK: INCHIKEY XXANNZJIZQTCBP-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 3.328483
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 222.1124698

PK$SPLASH: splash10-00di-0490000000-ad7f95e34b8d4b77ef78
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  91.05562 8.0 8
  93.06877 6.0 6
  119.05096 7.0 7
  121.06391 7.0 7
  132.08664 5.0 5
  133.06618 13.0 13
  134.05986 6.0 6
  135.08109 9.0 9
  149.06818 6.0 6
  160.07536 8.0 8
  161.06039 6.0 6
  163.07346 12.0 12
  164.10693 15.0 15
  165.05594 20.0 20
  166.06429 6.0 6
  179.07111 202.0 202
  180.07645 14.0 14
  191.06572 7.0 7
  191.0739 16.0 16
  192.10229 9.0 9
  193.0869 92.0 92
  194.09383 17.0 17
  205.08855 9.0 9
  220.10097 6.0 6
  222.08499 10.0 10
  222.1138 1000.0 999
  222.15454 16.0 16
//