ACCESSION: MSBNK-RIKEN-PR301797
RECORD_TITLE: (+)-Chelidonine; 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$NAME: Chelidonin
CH$NAME: (+)-Chelidonine
CH$NAME: [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridin-6-ol, 5b,6,7,12b,13,14-hexahydro-13-methyl-, (5bR,6S,12bS)-
CH$COMPOUND_CLASS: Hexahydrobenzophenanthridine alkaloids
CH$FORMULA: C₂₀H₁₉NO₅
CH$EXACT_MASS: 353.126323
CH$SMILES: CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6
CH$IUPAC: InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1
CH$LINK: CAS 476-32-4
CH$LINK: CHEMSPIDER 171216
CH$LINK: COMPTOX DTXSID10878474
CH$LINK: INCHIKEY GHKISGDRQRSCII-ZOCIIQOWSA-N
CH$LINK: PUBCHEM CID:197810

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 4.5206
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 354.1335992

PK$SPLASH: splash10-000i-0930000000-a1c3dcf75f8e03c1fc91
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  79.05457 10.0 10
  103.05533 22.0 22
  115.05582 7.0 7
  118.06813 7.0 7
  130.06311 6.0 6
  131.05388 6.0 6
  135.04356 36.0 36
  149.06374 6.0 6
  160.07733 6.0 6
  163.04109 39.0 39
  163.05452 6.0 6
  176.06363 12.0 12
  177.06848 14.0 14
  178.07686 82.0 82
  179.07387 12.0 12
  179.0851 57.0 57
  186.05902 6.0 6
  187.05881 8.0 8
  188.05753 14.0 14
  188.06628 31.0 31
  188.0797 10.0 10
  189.07034 1000.0 999
  190.07498 226.0 226
  191.06776 7.0 7
  191.08315 38.0 38
  191.09145 12.0 12
  192.10147 6.0 6
  201.06992 14.0 14
  205.06609 23.0 23
  206.07047 9.0 9
  207.07913 32.0 32
  217.06543 173.0 173
  218.06929 59.0 59
  219.07321 7.0 7
  219.08168 15.0 15
  222.05977 7.0 7
  222.07294 13.0 13
  235.07863 14.0 14
  237.0862 6.0 6
  245.06 9.0 9
  246.06024 11.0 11
  246.06868 25.0 25
  247.07677 115.0 115
  248.07854 15.0 15
  275.05554 6.0 6
  275.07077 29.0 29
  275.08023 12.0 12
  276.08102 7.0 7
//