ACCESSION: MSBNK-RIKEN-PR300762
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$SPLASH: splash10-0udi-0009000000-55fa0dc0ebd8ff0d4338
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  278.12274 8.0 8
  292.08957 7.0 7
  293.11102 6.0 6
  305.13919 43.0 43
  305.15094 20.0 20
  306.1131 35.0 35
  306.13141 18.0 18
  306.15112 14.0 14
  307.11832 38.0 38
  307.13403 10.0 10
  308.10147 7.0 7
  308.12823 88.0 88
  309.13239 23.0 23
  319.12292 10.0 10
  320.09576 7.0 7
  320.12323 8.0 8
  321.08826 8.0 8
  321.10938 5.0 5
  321.13837 44.0 44
  322.11127 12.0 12
  322.14465 585.0 584
  323.14871 135.0 135
  324.13889 7.0 7
  324.15836 11.0 11
  334.09448 8.0 8
  334.10703 16.0 16
  334.12451 37.0 37
  334.14572 143.0 143
  335.10797 28.0 28
  335.12585 24.0 24
  335.14062 16.0 16
  335.15344 23.0 23
  336.12384 234.0 234
  337.12198 41.0 41
  337.13721 31.0 31
  338.13306 10.0 10
  348.11789 13.0 13
  350.13916 1000.0 999
  351.10428 9.0 9
  351.14502 524.0 523
  352.11636 6.0 6
  352.14923 132.0 132
  353.15125 13.0 13
  366.16766 202.0 202
//