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MassBank Record: CO000353

Prazosin; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

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

ACCESSION: CO000353
RECORD_TITLE: Prazosin; 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$NAME: Prazosin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-000t-1289000000-c6fe1f53648d640102aa
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  95.0132 2241.811 224
  120.0454 346.724 35
  138.055 3019.268 302
  164.0703 1298.651 130
  203.0932 261.753 26
  204.076 173.892 17
  205.0779 170.906 17
  220.0952 250.578 25
  221.1039 539.403 54
  222.0871 210.405 21
  231.0863 1239.884 124
  232.0945 1130.058 113
  233.1021 355.106 35
  245.1021 364.74 36
  247.1172 10000 999
  248.1028 127.36 13
  257.1025 136.416 14
  273.1312 330.539 33
  274.1272 219.653 22
  288.1427 578.324 58
  300.1039 106.069 11
  315.1068 318.401 32
  316.1394 524.759 52
  322.1261 113.969 11
  325.0926 151.927 15
  338.16 115.318 12
  340.137 291.233 29
  341.1231 1028.902 103
  350.1238 616.956 62
  351.1324 171.484 17
  366.1559 2267.823 227
  368.1362 1770.713 177
  369.1426 568.015 57
  384.1658 8502.89 849
//

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