ACCESSION: MSBNK-Univ_Connecticut-CO000308
RECORD_TITLE: Noscapine; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00di-0079000000-a8be17dcb81cbaeb32b1
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  179.0704 772.854 77
  189.0544 106.81 11
  205.0728 602.146 60
  206.0808 764.925 76
  218.0798 179.151 18
  219.0891 257.603 26
  220.096 10000 999
  248.0893 142.118 14
  263.069 140.019 14
  264.0766 131.996 13
  265.0758 128.265 13
  267.0981 100 10
  276.0766 104.571 10
  277.0819 160.821 16
  279.0785 161.381 16
  280.0726 330.271 33
  291.0648 159.562 16
  292.0716 243.61 24
  293.0782 172.901 17
  294.0859 111.567 11
  295.0938 666.978 67
  304.0718 126.399 13
  305.0768 285.774 29
  306.0571 305.41 31
  307.0739 530.317 53
  308.076 287.733 29
  309.0776 187.547 19
  310.0828 277.285 28
  319.0619 164.319 16
  320.0758 208.955 21
  321.0769 259.888 26
  322.0828 674.44 67
  323.0897 1952.425 195
  324.0966 334.282 33
  325.106 750.466 75
  332.0685 156.903 16
  334.0809 692.631 69
  335.0784 499.534 50
  336.0868 254.991 25
  337.0882 263.479 26
  338.0793 669.776 67
  350.0795 1059.235 106
  351.0846 116.231 12
  352.0988 461.8 46
  353.1012 3850.746 385
  355.1179 109.002 11
  362.0706 132.043 13
  363.0921 115.625 12
  364.0839 286.987 29
  365.1028 654.384 65
  366.0955 457.696 46
  368.1129 587.22 59
  378.1091 219.496 22
  381.1169 389.319 39
  396.1103 729.478 73
  414.1531 193.843 19
//