MassBank Record: BML01018

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Demecolcine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML01018
RECORD_TITLE: Demecolcine; LC-ESI-QTOF; MS2; CE 20 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 0.679

CH$NAME: Demecolcine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H25NO5
CH$EXACT_MASS: 371.173273
CH$SMILES: CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
CH$IUPAC: InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3
CH$LINK: CAS 477-30-5
CH$LINK: CHEMSPIDER 2730
CH$LINK: PUBCHEM CID:2832
CH$LINK: INCHIKEY NNJPGOLRFBJNIW-UHFFFAOYSA-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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 4.950
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 310
MS$FOCUSED_ION: PRECURSOR_M/Z 372.1806
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03kc-0059000000-5d56dcc7c668968496bf
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  137.0576 30 39
  164.0713 28 36
  178.0786 37 48
  181.0839 59 76
  207.0825 44 57
  223.0686 26 34
  235.0776 25 32
  237.095 27 35
  241.0824 37 48
  249.0831 36 46
  250.093 26 34
  251.1037 25 32
  252.0747 31 40
  253.0804 28 36
  254.0952 21 27
  255.1 48 62
  256.1083 121 156
  257.0788 31 40
  258.0822 26 34
  263.0673 32 41
  264.0984 32 41
  265.078 23 30
  266.0889 26 34
  266.1041 31 40
  267.0961 96 124
  268.1074 27 35
  269.0844 50 65
  270.0865 30 39
  270.1256 31 40
  271.0866 21 27
  271.1327 34 44
  272.1031 83 107
  277.0809 25 32
  277.1015 61 79
  278.0954 100 129
  279.0595 25 32
  279.1134 90 116
  280.1074 38 49
  280.1307 21 27
  281.1127 70 90
  282.1184 189 244
  283.0938 97 125
  283.1332 53 68
  284.1064 78 101
  285.1109 97 125
  286.1361 22 28
  287.0819 42 54
  287.126 99 128
  293.0922 30 39
  294.0919 66 85
  294.1097 90 116
  294.1458 21 27
  295.092 182 235
  296.1228 80 103
  297.1096 30 39
  298.1009 38 49
  298.1222 77 99
  299.1276 86 111
  300.0984 97 125
  301.1023 31 40
  301.1436 38 49
  302.114 31 40
  308.1273 73 94
  309.1316 213 275
  310.1158 774 999
  310.171 53 68
  311.088 143 185
  311.1167 74 96
  311.1304 54 70
  312.1579 285 368
  313.1026 45 58
  313.1343 88 114
  313.1456 29 37
  314.1051 102 132
  315.119 148 191
  316.1372 26 34
  323.1466 59 76
  324.1187 114 147
  325.1322 154 199
  326.1178 300 387
  328.1582 39 50
  329.1373 34 44
  338.1344 32 41
  339.1477 79 102
  340.1495 387 500
  340.1841 25 32
  341.1357 264 341
  341.1627 60 77
  342.13 150 194
  342.1422 57 74
  344.1448 92 119
  354.1783 39 50
  356.1493 40 52
  357.1544 142 183
  372.1789 757 977
//