ACCESSION: MSBNK-Univ_Connecticut-CO000310
RECORD_TITLE: Noscapine; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Noscapine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₃NO₇
CH$EXACT_MASS: 413.14745
CH$SMILES: CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3
CH$IUPAC: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1
CH$LINK: PUBCHEM CID:275196
CH$LINK: INCHIKEY AKNNEGZIBPJZJG-MSOLQXFVSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 414.15539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0291000000-7c2db78d383690296165
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  77.0395 136.65 14
  91.0542 442.537 44
  103.0548 210.809 21
  107.0548 109.749 11
  118.0566 128.725 13
  119.0587 212.284 21
  121.0689 549.417 55
  122.0367 120.772 12
  130.0439 241.518 24
  131.0507 315.274 31
  132.0583 161.459 16
  133.0598 247.15 25
  134.0452 166.421 17
  135.0477 210.943 21
  146.0476 216.441 22
  147.0667 641.813 64
  148.075 494.167 49
  149.0735 310.447 31
  152.0644 132.708 13
  153.0697 196.728 20
  158.0406 121.349 12
  159.0526 175.003 17
  160.0574 214.563 21
  161.0589 133.593 13
  162.0479 170.042 17
  162.0756 101.851 10
  163.049 240.177 24
  164.0542 223.817 22
  165.0673 719.458 72
  166.0759 124.795 12
  167.0826 144.696 14
  174.0487 478.342 48
  175.0603 430.87 43
  176.0628 712.887 71
  177.0611 845.648 84
  178.077 496.044 50
  179.0755 400.429 40
  180.0619 159.984 16
  181.0662 761.969 76
  183.0798 113.799 11
  188.0527 767.333 77
  189.0664 571.946 57
  190.0704 411.962 41
  191.0594 1539.493 154
  192.0605 399.222 40
  193.0625 510.929 51
  194.0723 468.285 47
  195.0801 424.568 42
  196.0734 211.345 21
  197.0638 126.016 13
  202.0711 134.075 13
  203.058 559.206 56
  204.0634 1210.406 121
  205.0726 10000 999
  206.0795 2234.142 223
  207.0737 554.513 55
  208.071 319.968 32
  209.0613 1096.956 110
  210.0713 165.482 17
  211.0742 273.032 27
  216.0589 179.429 18
  217.064 240.445 24
  218.0762 717.044 72
  219.0643 698.806 70
  220.0414 288.722 29
  220.0949 3884.94 388
  221.0604 1296.768 130
  222.0661 628.001 63
  223.0734 828.483 83
  224.0788 575.567 57
  225.0707 222.341 22
  231.0556 190.559 19
  232.0547 512.539 51
  233.0602 1014.885 101
  234.0673 1099.37 110
  235.0708 972.241 97
  236.055 834.518 83
  237.0553 2070.538 207
  238.0728 355.371 36
  239.0692 494.703 49
  244.054 128.738 13
  245.0589 191.498 19
  246.0663 347.056 35
  247.0548 766.126 77
  248.0559 738.233 74
  249.0561 1772.831 177
  250.0644 819.096 82
  251.0691 1385.276 138
  252.0708 865.093 86
  253.0788 343.302 34
  254.079 251.576 25
  255.0644 143.623 14
  259.0439 180.367 18
  260.0518 239.775 24
  261.0557 794.69 79
  262.0627 1055.518 105
  263.0664 1052.434 105
  264.0645 1072.147 107
  265.0501 3416.924 341
  266.0649 686.469 69
  267.0656 711.01 71
  268.0831 138.93 14
  269.0794 157.972 16
  273.0548 132.412 13
  274.0586 209.065 21
  275.0607 347.191 35
  276.0607 446.828 45
  277.0536 1260.024 126
  278.0643 677.484 68
  279.0644 1383.935 138
  280.0701 2140.271 214
  281.0783 688.481 69
  282.0777 296.5 30
  283.0606 196.46 20
  289.0504 598.498 60
  290.0603 404.318 40
  291.0643 539.359 54
  292.0534 646.373 65
  293.0613 924.232 92
  294.0672 696.124 70
  295.0631 1610.567 161
  296.0889 206.92 21
  297.0731 149.524 15
  303.0643 106.048 11
  304.0598 262.84 26
  305.0607 559.608 56
  306.0644 891.243 89
  307.0597 1560.949 156
  308.0622 637.254 64
  309.0729 588.843 59
  310.0796 435.564 44
  318.0696 182.915 18
  319.063 322.784 32
  320.0616 369.586 37
  321.0682 414.912 41
  322.0719 514.148 51
  323.0668 617.675 62
  324.0846 179.563 18
  332.0618 117.098 12
  334.0707 488.132 49
  335.0598 169.371 17
  336.0786 306.423 31
  337.0728 360.735 36
  338.0747 312.324 31
  350.0739 129.556 13
  351.069 177.149 18
  352.0849 195.119 19
  362.0727 252.112 25
  364.0819 124.474 12
  366.0906 101.126 10
//