ACCESSION: MSBNK-RIKEN-PR300725
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$SPLASH: splash10-0udi-0009000000-d3daf7d861963dfa5878
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  278.12372 9.0 9
  292.10568 5.0 5
  293.10764 6.0 6
  305.14203 45.0 45
  306.10916 40.0 40
  306.12534 11.0 11
  306.14911 13.0 13
  307.12335 43.0 43
  308.11932 52.0 52
  308.13116 81.0 81
  309.12244 10.0 10
  309.13879 7.0 7
  319.11911 6.0 6
  319.13123 6.0 6
  321.09335 11.0 11
  321.11621 8.0 8
  321.12946 29.0 29
  322.11099 6.0 6
  322.14346 582.0 581
  323.09641 6.0 6
  323.14645 162.0 162
  324.14246 11.0 11
  324.1532 18.0 18
  334.10425 33.0 33
  334.14301 146.0 146
  335.10754 27.0 27
  335.12814 24.0 24
  335.14572 30.0 30
  335.15967 10.0 10
  336.12167 236.0 236
  337.1192 30.0 30
  337.13412 24.0 24
  338.14288 6.0 6
  348.13031 12.0 12
  349.13257 5.0 5
  350.0871 8.0 8
  350.10733 5.0 5
  350.13928 1000.0 999
  350.19269 6.0 6
  351.09683 10.0 10
  351.14371 553.0 552
  352.11722 5.0 5
  352.14023 58.0 58
  352.15305 88.0 88
  353.15253 12.0 12
  366.16992 226.0 226
//