MassBank Record: BML00597

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

Mass Spectrum
Chemical Structure
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ACCESSION: BML00597
RECORD_TITLE: Corynanthine; 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 0.566

CH$NAME: Corynanthine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H26N2O3
CH$EXACT_MASS: 354.194343
CH$SMILES: COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1
CH$LINK: CAS 483-10-3
CH$LINK: CHEMSPIDER 83744
CH$LINK: PUBCHEM CID:92766
CH$LINK: INCHIKEY BLGXFZZNTVWLAY-DKJBZYCGSA-N

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 NEGATIVE
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 4.181
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 169
MS$FOCUSED_ION: PRECURSOR_M/Z 353.1870
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0lkc-0972000000-a4ff1088d58f8f8a9251
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  122.0595 29 93
  141.0409 30 97
  142.063 30 97
  143.0785 62 200
  146.0615 24 77
  148.079 32 103
  149.65 31 100
  155.0661 46 148
  156.0799 246 793
  156.1059 22 71
  163.6814 21 68
  167.0621 46 148
  168.0915 20 64
  169.0774 310 999
  175.6906 29 93
  178.0932 23 74
  181.0871 50 161
  182.0575 25 81
  183.0932 60 193
  197.1065 36 116
  206.0888 23 74
  208.087 30 97
  210.0916 27 87
  218.3624 40 129
  221.1059 29 93
  233.1093 31 100
  234.1339 33 106
  236.115 51 164
  260.1032 34 110
  265.1369 30 97
  268.8194 26 84
  271.5025 29 93
  273.1435 76 245
  275.1182 64 206
  277.1333 20 64
  285.1336 37 119
  286.2052 69 222
  291.1414 29 93
  293.1619 233 751
  293.2031 28 90
  303.1415 68 219
  321.1595 147 474
  353.1911 120 387
//