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MassBank Record: BML00417

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

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

ACCESSION: BML00417
RECORD_TITLE: Camptothecin; 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 1.030

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 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 7.573
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 305
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1183
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4j-0029000000-fa0191e8716b60dab9f6
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  195.0871 21 26
  205.07 29 36
  219.0932 29 36
  220.1004 71 88
  221.1058 42 52
  247.0833 25 31
  248.0946 97 120
  249.0993 88 109
  276.095 30 37
  277.1287 54 67
  303.1106 38 47
  305.1269 806 999
  305.1912 47 58
  320.082 54 67
  349.1157 537 666
//

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