ACCESSION: MSBNK-RIKEN-PR300744
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$SPLASH: splash10-0udi-0009000000-4c167ee9cc3f216fc691
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  278.11563 10.0 10
  290.11398 7.0 7
  292.09171 5.0 5
  293.13583 5.0 5
  305.1412 47.0 47
  306.08228 5.0 5
  306.11771 41.0 41
  306.14551 15.0 15
  307.11896 45.0 45
  308.12845 106.0 106
  309.11743 6.0 6
  309.13193 21.0 21
  318.11313 6.0 6
  319.12183 7.0 7
  321.13394 37.0 37
  322.09344 7.0 7
  322.11188 6.0 6
  322.14429 568.0 567
  323.14737 145.0 145
  324.14691 18.0 18
  334.10794 28.0 28
  334.14337 153.0 153
  335.11349 39.0 39
  335.14963 42.0 42
  336.07806 5.0 5
  336.1225 243.0 243
  337.12753 66.0 66
  338.12518 7.0 7
  338.13837 6.0 6
  348.12045 18.0 18
  350.09247 15.0 15
  350.13849 1000.0 999
  350.19064 6.0 6
  351.14468 541.0 540
  351.2095 5.0 5
  352.13538 23.0 23
  352.15198 87.0 87
  353.1546 20.0 20
  366.16971 223.0 223
//