ACCESSION: MSBNK-Washington_State_Univ-BML00453
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 1.029

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 7.594
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 303
MS$FOCUSED_ION: PRECURSOR_M/Z 347.1037
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0019000000-a925b85adfc111aa8272
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  100.9996 38 5
  121.0301 39 5
  123.0445 238 32
  135.8938 46 6
  167.061 208 28
  218.0887 48 6
  230.0854 168 23
  231.1027 51 7
  246.0757 169 23
  247.0849 254 34
  247.117 38 5
  247.1405 47 6
  257.1064 52 7
  259.1194 288 39
  276.0913 42 6
  288.0891 427 58
  303.112 7382 999
  303.1559 136 18
  303.2113 47 6
  303.2298 61 8
  303.2665 106 14
  303.3552 66 9
  303.3954 45 6
  303.4247 58 8
  303.4849 63 9
  303.5412 61 8
  303.6097 42 6
  303.8643 48 6
  303.9995 45 6
  304.2947 50 7
//