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MassBank Record: BML00463

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

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

ACCESSION: BML00463
RECORD_TITLE: Camptothecin; 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 1.029

CH$NAME: Camptothecin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H16N2O4
CH$EXACT_MASS: 348.111007
CH$SMILES: CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
CH$IUPAC: InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3
CH$LINK: CAS 7689-03-4
CH$LINK: CHEMSPIDER 2442
CH$LINK: PUBCHEM CID:2538
CH$LINK: INCHIKEY VSJKWCGYPAHWDS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30274373

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 7.594
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 288
MS$FOCUSED_ION: PRECURSOR_M/Z 347.1037
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00ks-0190000000-380c26ae8269aa62496c
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  167.0615 402 900
  170.1092 27 60
  180.0606 30 67
  191.0658 23 52
  193.0797 53 119
  202.0567 23 52
  203.065 113 253
  204.0789 32 72
  205.0688 21 47
  217.0724 76 170
  218.0858 67 150
  219.0498 30 67
  219.0923 211 473
  219.1086 38 85
  229.0774 131 293
  230.0869 70 157
  230.7411 37 83
  231.0662 21 47
  231.1162 33 74
  232.0595 66 148
  232.0823 63 141
  232.1066 32 72
  232.1279 23 52
  233.0762 21 47
  243.0929 216 484
  244.0982 27 60
  245.0683 312 699
  245.1115 26 58
  246.0687 48 108
  246.0839 75 168
  247.0825 189 423
  247.1174 22 49
  257.1044 54 121
  258.9579 23 52
  259.0511 63 141
  259.0823 225 504
  259.1167 40 90
  260.0673 55 123
  260.0906 131 293
  261.1007 21 47
  271.0943 33 74
  273.0692 204 457
  287.0788 211 473
  288.0629 23 52
  288.0894 446 999
  288.1369 24 54
  303.1089 145 325
//

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