MassBank Record: BML00622

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Chelidonine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00622
RECORD_TITLE: Chelidonine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.621

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: N/A
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$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.576
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 247
MS$FOCUSED_ION: PRECURSOR_M/Z 354.1336
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00mt-0590000000-de0f8d48af6c88aa95c3
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  103.0574 40 20
  115.0556 45 22
  131.0475 93 46
  135.0427 373 183
  143.0478 45 22
  146.06 39 19
  148.0574 24 12
  149.0193 30 15
  159.042 74 36
  160.0729 30 15
  161.0554 62 30
  161.0639 22 11
  163.0374 326 160
  173.0567 43 21
  175.0588 21 10
  176.0704 22 11
  177.0663 40 20
  178.0712 40 20
  179.0826 178 87
  187.0459 24 12
  188.0655 195 96
  189.0682 1651 810
  189.1053 54 26
  189.123 26 13
  189.1373 30 15
  189.1949 26 13
  190.076 44 22
  191.0876 86 42
  201.0676 55 27
  205.0631 102 50
  207.0781 177 87
  207.117 22 11
  209.0602 33 16
  217.0623 1110 545
  217.0973 66 32
  217.1358 30 15
  218.0676 35 17
  219.0764 170 83
  222.068 41 20
  235.0715 176 86
  237.0892 182 89
  245.0541 97 48
  245.0663 35 17
  246.0686 69 34
  247.073 2036 999
  247.1108 57 28
  247.1324 72 35
  247.1566 22 11
  247.2144 23 11
  247.2614 21 10
  248.0821 23 11
  250.0593 21 10
  263.0655 48 24
  265.0863 173 85
  275.0688 1608 789
  275.1179 71 35
  275.1483 31 15
  277.0914 21 10
//