ACCESSION: MSBNK-Fiocruz-FIO00482
RECORD_TITLE: Cinchonine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB216_Cinchonine_pos_50eV_CB000075.txt

CH$NAME: Cinchonine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₁₉H₂₂N₂O
CH$EXACT_MASS: 294.17321
CH$SMILES: C=C[C@@H](C3)[C@@H](C4)C[C@@]([H])(N(C4)3)[C@@H](O)c(c1)c(c2)c(ccc2)nc1
CH$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$LINK: CAS 118-10-5
CH$LINK: CHEBI 27509
CH$LINK: KEGG C06528
CH$LINK: NIKKAJI J2.475I
CH$LINK: PUBCHEM CID:90454
CH$LINK: INCHIKEY KMPWYEUPVWOPIM-QAMTZSDWSA-N
CH$LINK: COMPTOX DTXSID6045082

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 50 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 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 142.065500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05o3-0910000000-edfec7e5e9bb0f5c3d46
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  79.053100 360.000000 34
  81.068800 692.000000 65
  82.064600 404.000000 38
  91.054200 346.000000 33
  93.070000 259.000000 24
  94.065400 391.000000 37
  95.074000 516.000000 49
  96.080300 291.000000 27
  105.070200 489.000000 46
  106.065700 429.000000 40
  107.073600 237.000000 22
  108.081000 1400.000000 132
  110.096600 421.000000 40
  115.054400 1735.000000 163
  116.051200 205.000000 19
  117.058200 188.000000 18
  118.065200 193.000000 18
  120.081200 588.000000 55
  122.096800 617.000000 58
  124.112300 297.000000 28
  128.049900 4551.000000 428
  129.056500 1167.000000 110
  130.065500 9756.000000 918
  131.069000 984.000000 93
  132.080800 444.000000 42
  134.096800 1499.000000 141
  135.102300 214.000000 20
  136.112300 705.000000 66
  140.049200 200.000000 19
  142.065500 10614.000000 999
  143.072700 5232.000000 492
  144.080200 2196.000000 207
  145.084200 264.000000 25
  146.060400 334.000000 31
  152.062500 181.000000 17
  154.065400 6714.000000 632
  155.071400 1343.000000 126
  156.081000 9121.000000 858
  157.085100 1108.000000 104
  158.060300 1509.000000 142
  159.067800 1843.000000 173
  160.072300 261.000000 25
  165.070000 259.000000 24
  166.065400 2420.000000 228
  167.072900 8320.000000 783
  168.080500 7625.000000 718
  169.077700 1828.000000 172
  170.060100 894.000000 84
  170.095900 572.000000 54
  171.092900 218.000000 21
  172.075700 2234.000000 210
  173.079600 276.000000 26
  179.073400 329.000000 31
  180.080800 4334.000000 408
  181.076900 2324.000000 219
  182.083900 971.000000 91
  183.068100 870.000000 82
  184.075500 3040.000000 286
  185.079500 383.000000 36
  191.073000 563.000000 53
  192.080400 1080.000000 102
  193.088100 1275.000000 120
  194.096000 2009.000000 189
  195.092900 815.000000 77
  196.111700 896.000000 84
  197.107700 389.000000 37
  204.080600 1710.000000 161
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  206.095800 1352.000000 127
  207.092600 715.000000 67
  208.111300 614.000000 58
  209.107800 478.000000 45
  210.091200 281.000000 26
  217.088500 497.000000 47
  218.095900 1278.000000 120
  219.094000 601.000000 57
  220.111100 819.000000 77
  221.107400 1690.000000 159
  222.113600 613.000000 58
  223.122600 456.000000 43
  230.096200 214.000000 20
  231.102400 146.000000 14
  232.111700 588.000000 55
  233.108300 398.000000 37
  234.127600 715.000000 67
  235.122900 1380.000000 130
  236.128200 323.000000 30
  247.123100 336.000000 32
  248.141000 176.000000 17
  277.170200 700.000000 66
  278.173500 161.000000 15
  295.180600 470.000000 44
//