ACCESSION: MSBNK-Washington_State_Univ-BML00431
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 1.030

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 7.573
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 219
MS$FOCUSED_ION: PRECURSOR_M/Z 349.1183
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-06di-0390000000-0132999077ecf765e9b1
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  121.0455 62 155
  123.042 21 52
  141.0574 34 85
  153.0568 33 82
  168.0648 202 504
  180.0748 29 72
  181.0756 88 220
  191.073 47 117
  193.0881 73 182
  194.1004 30 75
  199.0281 37 92
  205.075 123 307
  206.0888 149 372
  209.0732 21 52
  217.0849 46 115
  218.0882 69 172
  219.0924 400 999
  219.1392 24 60
  220.0986 266 664
  220.9018 22 55
  221.0901 29 72
  221.1068 77 192
  232.078 42 105
  233.1141 26 65
  235.085 23 57
  235.1172 24 60
  245.0954 45 112
  246.0706 66 165
  246.119 32 80
  247.1212 52 130
  248.0886 83 207
  249.0737 29 72
  249.0998 139 347
  258.1115 28 70
  278.0952 34 85
  287.1131 30 75
  291.0687 26 65
  291.1224 29 72
  305.128 89 222
  475.6068 21 52
//