ACCESSION: MSBNK-Univ_Connecticut-CO000309
RECORD_TITLE: Noscapine; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-05fr-0094000000-bf20e99af379ddfd1eb1
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  91.0568 161.106 16
  119.0521 108.961 11
  121.0682 380.076 38
  131.0522 122.784 12
  149.063 164.442 16
  163.046 108.484 11
  165.0598 287.417 29
  174.054 103.908 10
  175.0645 138.418 14
  176.0601 138.322 14
  177.062 256.53 26
  178.0789 104.004 10
  179.0734 555.863 56
  188.0543 179.314 18
  189.0605 265.872 27
  190.0746 185.033 18
  191.0647 433.746 43
  193.0552 246.044 25
  194.075 110.2 11
  195.0799 113.251 11
  203.0619 212.583 21
  204.0665 422.307 42
  205.0747 5904.671 590
  206.0823 2007.626 201
  207.0802 151.382 15
  208.082 106.292 11
  209.0667 228.98 23
  218.0807 515.539 52
  219.0865 381.602 38
  220.0983 10000 999
  221.0654 310.296 31
  222.0713 199.905 20
  223.0768 239.466 24
  224.0836 209.342 21
  232.0567 118.303 12
  233.0621 332.507 33
  234.0695 537.75 54
  235.0774 384.461 38
  236.0807 217.445 22
  237.0602 541.563 54
  238.082 127.073 13
  239.0809 209.247 21
  246.0692 251.478 25
  247.0745 299.237 30
  248.0729 380.744 38
  249.0608 801.43 80
  250.0652 332.507 33
  251.0717 621.449 62
  252.0789 487.035 49
  253.0847 162.059 16
  254.0921 125.167 13
  260.0564 141.659 14
  261.0572 336.13 34
  262.0634 758.627 76
  263.0706 801.049 80
  264.0773 772.45 77
  265.0572 1434.7 143
  266.0807 269.971 27
  267.084 499.428 50
  269.0974 125.453 13
  274.063 285.129 28
  275.0698 353.765 35
  276.075 424.023 42
  277.0643 941.468 94
  278.0654 439.561 44
  279.0684 1011.439 101
  280.0734 2558.627 256
  281.0817 568.16 57
  282.0866 269.495 27
  283.0644 104.385 10
  289.0536 416.301 42
  290.0625 370.448 37
  291.067 680.267 68
  292.0729 625.643 63
  293.0717 860.82 86
  294.0799 473.213 47
  295.0864 2322.212 232
  296.0951 255.958 26
  297.0804 288.751 29
  302.0591 264.633 26
  303.0664 162.154 16
  304.0715 281.03 28
  305.0717 830.791 83
  306.0607 1067.684 107
  307.063 2095.329 209
  308.0737 814.871 81
  309.0775 856.244 86
  310.083 1067.684 107
  312.0976 169.971 17
  318.0743 140.229 14
  319.0635 742.898 74
  320.0723 526.692 53
  321.0742 520.686 52
  322.082 1184.938 118
  323.0845 2165.872 216
  324.0916 408.389 41
  325.1058 616.206 62
  332.0685 200.858 20
  333.0777 101.907 10
  334.0774 926.787 93
  335.0637 504.957 50
  336.0859 593.422 59
  337.0758 720.114 72
  338.0771 1188.751 119
  348.0707 158.437 16
  349.0788 142.135 14
  350.0815 546.235 55
  351.074 293.994 29
  352.0968 530.219 53
  353.0988 869.304 87
  362.0717 452.812 45
  364.085 477.216 48
  366.0938 640.801 64
  368.1147 131.935 13
//