ACCESSION: MSBNK-RIKEN-PR300754
RECORD_TITLE: Dehydrocorydaline; 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$NAME: Dehydrocorydaline
CH$COMPOUND_CLASS: Protoberberine alkaloids and derivatives
CH$FORMULA: C₂₂H₂₄NO₄⁺
CH$EXACT_MASS: 366.437
CH$SMILES: COC1=C(OC)C2=C[N+]3=C(C(C)=C2C=C1)C1=CC(OC)=C(OC)C=C1CC3
CH$IUPAC: InChI=1S/C22H24NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-12H,8-9H2,1-5H3/q+1
CH$LINK: INCHIKEY RFKQJTRWODZPHF-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 5.194383
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$FOCUSED_ION: PRECURSOR_M/Z 366.1694361

PK$SPLASH: splash10-014i-0009000000-ece3db8ee25c1fe48127
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  292.10208 17.0 17
  305.13223 6.0 6
  305.14862 7.0 7
  306.09869 7.0 7
  306.11896 40.0 40
  307.12943 11.0 11
  308.10867 7.0 7
  308.13031 63.0 63
  309.12143 6.0 6
  309.14041 7.0 7
  318.12427 6.0 6
  321.1467 8.0 8
  322.13657 63.0 63
  322.1521 73.0 73
  323.14609 18.0 18
  323.16058 10.0 10
  334.10724 30.0 30
  334.13538 20.0 20
  334.15845 14.0 14
  335.11084 22.0 22
  335.14642 13.0 13
  336.11307 20.0 20
  336.13623 21.0 21
  337.1217 15.0 15
  348.11298 7.0 7
  350.1394 228.0 228
  351.10931 5.0 5
  351.1467 156.0 156
  352.14368 19.0 19
  352.15799 19.0 19
  353.14749 5.0 5
  366.10919 6.0 6
  366.17062 1000.0 999
  366.22644 27.0 27
//