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MassBank Record: BML00717

Prazosin; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML00717
RECORD_TITLE: Prazosin; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.760

CH$NAME: Prazosin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H21N5O4
CH$EXACT_MASS: 383.159354
CH$SMILES: COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC
CH$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$LINK: CAS 19216-56-9
CH$LINK: CHEMSPIDER 4724
CH$LINK: PUBCHEM CID:4893
CH$LINK: INCHIKEY IENZQIKPVFGBNW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4049082

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$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: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.595
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 231
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1667
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f8j-0392000000-b5c53dfdec441c727d1f
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  120.045 95 113
  138.055 742 882
  138.0864 31 37
  150.0507 20 24
  164.0671 84 100
  164.0714 174 207
  174.0917 44 52
  177.0669 33 39
  186.0682 29 34
  188.0431 60 71
  189.0578 22 26
  189.0678 30 36
  202.0876 38 45
  203.0915 300 357
  204.0726 200 238
  205.0735 49 58
  205.0828 33 39
  217.064 22 26
  220.0864 34 40
  221.1051 80 95
  229.0683 72 86
  230.0906 22 26
  231.0857 840 999
  231.1362 30 36
  232.091 281 334
  233.1039 140 167
  243.101 26 31
  245.1069 95 113
  247.117 644 766
  247.1592 29 34
  248.1033 28 33
  257.1013 57 68
  258.0917 21 25
  268.0899 25 30
  272.1159 28 33
  274.1194 29 34
  299.0804 25 30
  300.1083 44 52
  322.1293 45 54
  325.0837 40 48
  340.1392 23 27
  341.1197 37 44
  350.1249 229 272
  366.1532 90 107
  368.1337 188 224
  369.1424 32 38
  384.1446 21 25
  384.1755 21 25
//

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