ACCESSION: MSBNK-Fiocruz-FIO00808
RECORD_TITLE: Cinchonidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
DATE: 2019.01.14
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (FIOCRUZ Minas, Brazil)
LICENSE: CC BY
COPYRIGHT: (c) Institute Rene Rachou (FIOCRUZ Minas, Brazil)
COMMENT: [Raw Data] CBA34_Cinchonidine_pos_30eV_1-2_01_1624.txt

CH$NAME: Cinchonidine
CH$COMPOUND_CLASS: Natural Product; Quinoline alkaloids
CH$FORMULA: C₁₉H₂₂N₂O
CH$EXACT_MASS: 294.17321
CH$SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O
CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1
CH$LINK: KEGG C11379
CH$LINK: INCHIKEY KMPWYEUPVWOPIM-KODHJQJWSA-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 30 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$SPLASH: splash10-0002-0290000000-c1371565b8ea0bb9284f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  130.065500 4700.000000 46
  134.096800 2115.000000 20
  136.112500 1505.000000 15
  142.065400 3081.000000 30
  143.072800 1266.000000 12
  144.081000 2009.000000 19
  154.065500 2312.000000 22
  156.081100 4228.000000 41
  166.122700 1158.000000 11
  168.080800 5176.000000 50
  169.077500 1413.000000 14
  172.075600 1556.000000 15
  180.080800 1874.000000 18
  184.075800 1262.000000 12
  194.096100 1211.000000 12
  196.111700 1805.000000 17
  197.107500 2139.000000 21
  222.115400 1269.000000 12
  223.122700 2298.000000 22
  234.127500 2696.000000 26
  235.123700 2011.000000 19
  236.130700 1515.000000 15
  248.142800 1642.000000 16
  252.138000 1369.000000 13
  277.170000 27392.000000 265
  278.173300 4950.000000 48
  295.180700 103169.000000 999
  296.183800 17903.000000 173
  297.187400 2155.000000 21
//