ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000026
RECORD_TITLE: Cinchonine; LC-ESI-ITFT; MS2; CE 45 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Cinchonine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
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$LINK: PUBCHEM CID:90454
CH$LINK: INCHIKEY KMPWYEUPVWOPIM-QAMTZSDWSA-N

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 208.688 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 295.18049
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002b-0390000000-4dd216674368d74d05fb
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  81.34481 1189.749023 1
  84.305443 1147.006836 1
  91.053986 4695.862305 5
  91.42849 1420.925415 1
  93.069511 2897.831543 3
  94.064919 1937.932983 2
  95.46685 1029.440674 1
  96.080452 4740.046875 5
  99.964508 1240.276001 1
  105.069626 9201.21582 9
  106.065071 4840.047852 5
  107.085464 3405.49585 3
  108.08046 7326.286621 7
  110.096283 17105.345703 16
  117.07003 3615.022217 3
  118.066162 1265.986938 1
  119.071739 1626.315552 2
  120.080109 3249.653076 3
  122.096306 15326.636719 15
  124.112007 7728.566406 7
  124.241096 1052.131836 1
  128.485306 1131.009155 1
  130.065048 67545.101562 65
  132.080719 18975.861328 18
  134.096344 84231.796875 81
  135.104248 10768.274414 10
  136.112 3752.88916 4
  138.128326 1925.428101 2
  142.065079 15458.03125 15
  143.073013 16197.744141 16
  144.08075 61963.214844 59
  146.0961 4180.195801 4
  148.111664 3099.350098 3
  154.065186 68751.554688 66
  155.073578 7811.98291 7
  156.080734 99771.960938 96
  158.095963 2318.854492 2
  166.122665 26539.064453 25
  167.073105 12921.626953 12
  168.080841 145685.703125 140
  169.076126 22453.365234 22
  170.096359 12838.794922 12
  171.091492 10067.057617 10
  172.075745 13740.401367 13
  174.088776 2002.763062 2
  180.08075 45109.410156 43
  181.076538 6356.61377 6
  182.096497 20209.689453 19
  183.091721 22409.136719 21
  184.075729 3595.640137 3
  185.107544 6397.459473 6
  186.09256 1658.885864 2
  192.081421 8048.674805 8
  193.088333 3065.333008 3
  194.096451 32374.867188 31
  195.092972 6473.012207 6
  196.112076 29842.175781 29
  197.107452 44612.917969 43
  198.12851 1929.089111 2
  204.08139 9793.985352 9
  205.088531 8945.549805 9
  206.096634 25005.386719 24
  207.100281 4761.020996 5
  208.112137 30476.269531 29
  209.107971 22403.798828 21
  210.127457 11774.803711 11
  211.122437 1799.835693 2
  217.089066 6902.439941 7
  218.096542 16442.873047 16
  219.104248 14309.194336 14
  220.112167 27709.640625 27
  221.108139 13459.874023 13
  222.122986 21731.501953 21
  223.123169 65557.390625 63
  224.143494 5982.73584 6
  231.104752 9248.057617 9
  231.640045 1122.343994 1
  232.112518 24190.638672 23
  233.120056 4995.032227 5
  233.970444 1275.889526 1
  234.12796 164501.5625 158
  235.12291 47812.558594 46
  236.134537 34320.007812 33
  238.160126 1499.042358 1
  244.1129 2542.616699 2
  245.118698 4207.373535 4
  246.127975 57510.574219 55
  248.143723 58379.808594 56
  249.13858 17480.556641 17
  250.159195 8008.144043 8
  252.138626 19192.605469 18
  258.12912 1385.863403 1
  260.14386 19994.236328 19
  262.146423 3615.788574 3
  265.170227 2414.453857 2
  266.154724 6312.187988 6
  267.185577 4858.500977 5
  275.154816 17806.869141 17
  276.656769 3674.628662 4
  276.831299 2368.401855 2
  276.968536 7373.383301 7
  277.170288 1041720.1875 999
  277.373138 3512.44043 3
  277.68399 1625.436035 2
  278.173065 28696.785156 28
  294.616882 1920.420532 2
  294.958618 2467.831055 2
  295.180725 449205.0 431
  295.403656 1906.607178 2
  295.810669 1565.380981 2
  295.961151 3691.502441 4
  296.183502 637898.125 612
  296.381775 1093.325439 1
  296.404327 1934.855469 2
//