ACCESSION: MSBNK-Fiocruz-FIO00862
RECORD_TITLE: Cytochalasin; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2019.01.15
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA59_Cytochalasin-D_pos_10eV.txt

CH$NAME: Cytochalasin
CH$COMPOUND_CLASS: Natural Product; Alkaloids
CH$FORMULA: C₃₀H₃₇NO₆
CH$EXACT_MASS: 507.26209
CH$SMILES: C(N3)(=O)C(C1OC(C)=O)(C(C3Cc(c4)cccc4)2)C(C(O)C(C2C)=C)C=CCC(C)C(=O)C(C=C1)(C)O
CH$IUPAC: InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14-/t17?,18-,22-,23?,24+,25?,26-,29+,30?/m0/s1
CH$LINK: INCHIKEY SDZRWUKZFQQKKV-ASPDFWPSSA-N

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 3.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Shimadzu Shim-Pack XR-ODS III; C18; 2.2um; 80A; 2.0x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 400ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK local
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.4

PK$SPLASH: splash10-001i-0000900000-e027271be7c7c5b8f35c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  402.242700 6905.000000 27
  412.227200 19351.000000 76
  413.230600 5719.000000 23
  430.238000 253550.000000 999
  431.241300 70988.000000 280
  432.244200 11831.000000 47
  448.248200 14065.000000 55
  449.251500 4291.000000 17
  472.248400 5358.000000 21
  490.259100 121137.000000 477
  491.262500 35527.000000 140
  492.265100 7772.000000 31
  508.269600 38844.000000 153
  509.272800 12059.000000 48
  510.276100 2577.000000 10
//