ACCESSION: MSBNK-Fiocruz-FIO00810
RECORD_TITLE: Cinchonidine; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
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_50eV_1-2_01_1626.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 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 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$SPLASH: splash10-00lu-0910000000-e040e2d32776c7604260
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  81.068100 369.000000 45
  91.053900 329.000000 40
  93.069800 244.000000 30
  94.064400 304.000000 37
  95.075800 362.000000 44
  105.069800 293.000000 36
  106.065800 350.000000 43
  108.080900 1483.000000 181
  110.097100 417.000000 51
  115.054500 1009.000000 123
  116.050900 259.000000 32
  120.081100 499.000000 61
  122.097300 638.000000 78
  124.112400 240.000000 29
  128.049900 4045.000000 493
  129.055900 888.000000 108
  130.065400 7470.000000 910
  131.068900 765.000000 93
  132.081500 485.000000 59
  134.097000 1033.000000 126
  136.112200 664.000000 81
  140.050400 213.000000 26
  142.065500 8200.000000 999
  143.072500 3815.000000 465
  144.080100 1572.000000 192
  146.060600 227.000000 28
  154.065500 5615.000000 684
  155.071200 1254.000000 153
  156.081000 6717.000000 818
  157.085000 878.000000 107
  158.060300 1049.000000 128
  159.067800 1258.000000 153
  165.070300 189.000000 23
  166.065400 1973.000000 240
  167.072800 6033.000000 735
  168.080300 6598.000000 804
  169.077700 1513.000000 184
  170.059800 642.000000 78
  170.095700 483.000000 59
  171.066600 214.000000 26
  172.075800 1700.000000 207
  173.079700 188.000000 23
  179.072900 235.000000 29
  180.080600 3605.000000 439
  181.076800 1682.000000 205
  182.083400 868.000000 106
  183.068100 834.000000 102
  184.075600 3269.000000 398
  185.079400 378.000000 46
  191.073000 462.000000 56
  192.080400 902.000000 110
  193.087800 981.000000 120
  194.095600 1575.000000 192
  195.092000 626.000000 76
  196.111200 763.000000 93
  197.107900 364.000000 44
  204.080400 1189.000000 145
  205.086900 573.000000 70
  206.095300 1146.000000 140
  207.092700 642.000000 78
  208.111000 520.000000 63
  209.107400 397.000000 48
  210.091000 212.000000 26
  217.087700 343.000000 42
  218.095800 986.000000 120
  219.092800 627.000000 76
  220.111000 679.000000 83
  221.107200 1576.000000 192
  222.113500 589.000000 72
  223.122400 383.000000 47
  230.096100 201.000000 24
  232.111000 436.000000 53
  233.109300 346.000000 42
  234.126900 608.000000 74
  235.122700 1272.000000 155
  236.127200 282.000000 34
  247.123100 338.000000 41
  248.141800 203.000000 25
  277.170100 597.000000 73
  278.174100 141.000000 17
  295.180600 540.000000 66
//