MassBank Record: BML01010

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Demecolcine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML01010
RECORD_TITLE: Demecolcine; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$FOCUSED_ION: BASE_PEAK 372
MS$FOCUSED_ION: PRECURSOR_M/Z 372.1806
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0009000000-ebe840eb651539bcef6b
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  250.0969 20 3
  256.1005 22 4
  267.1031 30 5
  268.1142 24 4
  270.1147 22 4
  272.0996 46 8
  278.091 70 12
  279.1013 36 6
  279.1331 23 4
  282.1225 52 9
  284.1075 47 8
  285.1106 52 9
  287.1188 23 4
  295.0937 44 7
  298.1202 21 3
  299.1256 67 11
  300.097 37 6
  301.1433 97 16
  307.1122 25 4
  308.1268 110 18
  308.1401 30 5
  309.1278 84 14
  310.1155 357 59
  310.1577 24 4
  310.1874 21 3
  311.1282 44 7
  312.1555 157 26
  313.113 24 4
  313.1454 90 15
  315.1236 214 36
  323.145 40 7
  323.1555 32 5
  324.1282 47 8
  325.1257 72 12
  326.1098 131 22
  326.1249 52 9
  326.1487 28 5
  329.1392 31 5
  340.1532 639 106
  340.2 30 5
  341.1379 372 62
  341.1684 31 5
  341.2005 29 5
  342.1358 57 9
  344.1495 112 19
  354.1695 87 14
  357.155 85 14
  372.1804 6018 999
//