ACCESSION: MSBNK-Fiocruz-FIO00809
RECORD_TITLE: Cinchonidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV_1-2_01_1625.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 40 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$SPLASH: splash10-05qd-0940000000-5b288cd3d56a1c747cbf
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  81.067300 549.000000 52
  91.053000 247.000000 23
  93.070100 242.000000 23
  94.065300 267.000000 25
  95.077200 407.000000 38
  96.081200 279.000000 26
  105.070600 420.000000 40
  106.065200 239.000000 22
  107.085700 334.000000 31
  108.081200 1398.000000 132
  109.087400 222.000000 21
  110.096900 888.000000 84
  115.055000 270.000000 25
  120.081200 467.000000 44
  122.096500 705.000000 66
  124.112500 751.000000 71
  128.049900 1540.000000 145
  129.056300 432.000000 41
  130.065400 6793.000000 639
  131.068500 538.000000 51
  132.081100 832.000000 78
  134.096800 2130.000000 200
  135.103400 445.000000 42
  136.112100 1164.000000 109
  142.065500 7734.000000 728
  143.072600 3598.000000 338
  144.080600 1858.000000 175
  145.084400 235.000000 22
  154.065400 4162.000000 392
  155.071600 1034.000000 97
  156.080900 7299.000000 687
  157.085100 919.000000 86
  158.060300 781.000000 73
  159.067800 1520.000000 143
  160.073400 217.000000 20
  166.065400 1480.000000 139
  167.073000 2919.000000 275
  168.080700 8269.000000 778
  169.077600 1719.000000 162
  170.095700 851.000000 80
  171.091800 363.000000 34
  172.075400 2130.000000 200
  173.079300 281.000000 26
  180.080700 3392.000000 319
  181.077200 1461.000000 137
  182.095400 1043.000000 98
  183.091500 955.000000 90
  184.075600 3109.000000 292
  185.081300 636.000000 60
  186.090000 371.000000 35
  191.072700 202.000000 19
  192.080200 796.000000 75
  193.087800 707.000000 67
  194.095900 1717.000000 162
  195.092700 906.000000 85
  196.111700 1990.000000 187
  197.107500 1603.000000 151
  198.110400 231.000000 22
  204.080500 836.000000 79
  205.087200 598.000000 56
  206.095700 1422.000000 134
  207.096200 495.000000 47
  208.111100 973.000000 92
  209.107500 705.000000 66
  210.125500 318.000000 30
  212.106700 199.000000 19
  214.122500 172.000000 16
  217.088100 267.000000 25
  218.095600 857.000000 81
  219.102400 650.000000 61
  220.111000 855.000000 80
  221.107300 1673.000000 157
  222.114600 1438.000000 135
  223.122000 1465.000000 138
  224.142500 384.000000 36
  230.095700 157.000000 15
  232.111600 498.000000 47
  233.110600 289.000000 27
  234.127000 1767.000000 166
  235.122900 2456.000000 231
  236.129600 1015.000000 95
  237.134800 166.000000 16
  238.158500 265.000000 25
  246.126600 228.000000 21
  247.123000 428.000000 40
  248.142500 975.000000 92
  249.139000 463.000000 44
  250.157500 175.000000 16
  252.137700 652.000000 61
  253.141700 157.000000 15
  266.153700 445.000000 42
  267.184700 196.000000 18
  275.154600 167.000000 16
  277.169700 6921.000000 651
  278.172700 1369.000000 129
  279.179500 172.000000 16
  295.180400 10620.000000 999
  296.183300 2063.000000 194
  297.188400 364.000000 34
//