ACCESSION: MSBNK-Fiocruz-FIO00863
RECORD_TITLE: Cytochalasin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV.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 20 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$SPLASH: splash10-001i-0000900000-7ac868de4558ccd0619c
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  120.080400 4200.000000 19
  265.158700 8816.000000 39
  267.173800 3841.000000 17
  283.169100 3053.000000 13
  374.211500 10386.000000 46
  375.214600 2964.000000 13
  378.242900 3876.000000 17
  384.232000 7803.000000 34
  388.226900 6103.000000 27
  402.242600 40164.000000 177
  403.246000 11157.000000 49
  412.227100 40227.000000 178
  413.230100 11181.000000 49
  430.237800 226056.000000 999
  431.241100 64878.000000 287
  432.243800 11762.000000 52
  448.248000 7817.000000 35
  472.248200 3990.000000 18
  490.258600 2733.000000 12
//