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MassBank Record: PR300943

Hydrocotarnine; LC-ESI-QTOF; MS2

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

ACCESSION: PR300943
RECORD_TITLE: Hydrocotarnine; 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$NAME: Hydrocotarnine
CH$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$SPLASH: splash10-00di-0490000000-2e172c95f7c89c44f361
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  93.06706 6.0 6
  105.07482 6.0 6
  121.06438 13.0 13
  133.06012 7.0 7
  135.07986 12.0 12
  149.05638 6.0 6
  149.0627 6.0 6
  149.08095 6.0 6
  160.07933 6.0 6
  163.07065 9.0 9
  164.09236 5.0 5
  164.1091 17.0 17
  165.04745 6.0 6
  165.05406 18.0 18
  165.06047 6.0 6
  166.05867 6.0 6
  175.07397 5.0 5
  179.07001 184.0 184
  180.07301 23.0 23
  191.07069 17.0 17
  192.06587 5.0 5
  192.10193 28.0 28
  193.08487 124.0 124
  194.09097 25.0 25
  205.0925 8.0 8
  222.11339 1000.0 999
  222.15526 18.0 18
//

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