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MassBank Record: CO000355

Prazosin; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CO000355
RECORD_TITLE: Prazosin; 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$NAME: Prazosin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H21N5O4
CH$EXACT_MASS: 383.15935
CH$SMILES: [H]C([H])([H])Oc(c([H])1)c(OC([H])([H])[H])c([H])c(c(N([H])[H])4)c(nc(n4)N(C([H])([H])2)C([H])([H])C([H])([H])N(C(=O)c(o3)c([H])c([H])c([H])3)C([H])([H])2)1
CH$IUPAC: InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
CH$LINK: PUBCHEM CID:4893
CH$LINK: INCHIKEY IENZQIKPVFGBNW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4049082

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$FOCUSED_ION: PRECURSOR_M/Z 384.16729
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000t-8490000000-f9e0f1ad0c30225b7de2
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  67.0176 177.808 18
  94.0287 144.857 14
  95.0133 10000 999
  120.0452 252.658 25
  138.0553 1007.159 101
  147.0459 204.653 20
  150.0559 103.979 10
  160.0539 157.385 16
  161.07 255.922 26
  163.065 116.539 12
  164.0709 483.419 48
  174.0909 386.567 39
  175.0588 135.698 14
  177.0679 557.532 56
  185.0808 160.964 16
  186.0826 323.824 32
  187.0554 100.8 10
  188.0467 253.395 25
  189.0678 435.73 44
  190.0631 146.752 15
  191.0813 130.33 13
  201.0774 166.754 17
  202.0825 258.343 26
  203.0918 1222.234 122
  204.0769 560.059 56
  205.0724 561.428 56
  206.062 184.756 18
  214.0635 179.703 18
  217.0731 343.826 34
  218.0809 127.698 13
  229.073 652.49 65
  231.087 5673.229 567
  232.0941 314.033 31
  233.1037 347.721 35
  243.0922 131.382 13
  245.1018 220.339 22
  247.1142 300.558 30
  257.1013 337.72 34
  322.1282 128.856 13
  350.1256 422.466 42
//

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