ACCESSION: MSBNK-Eawag-EQ01163556
RECORD_TITLE: Prazosin; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]-
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11635

CH$NAME: Prazosin
CH$NAME: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₁N₅O₄
CH$EXACT_MASS: 383.159354152
CH$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: CHEBI 8364
CH$LINK: PUBCHEM CID:4893
CH$LINK: INCHIKEY IENZQIKPVFGBNW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4724

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.825 min

MS$FOCUSED_ION: BASE_PEAK 382.152
MS$FOCUSED_ION: PRECURSOR_M/Z 382.1521
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-014r-4940000000-29f4aee94fcd4785ca23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0189 C4H3O- 1 67.0189 -0.5
  67.0302 C3H3N2- 1 67.0302 0.13
  81.0459 C4H5N2- 1 81.0458 0.55
  110.0249 C5H4NO2- 1 110.0248 1.54
  119.0252 C6H3N2O- 1 119.0251 0.7
  144.0204 C7H2N3O- 1 144.0203 0.64
  145.0282 C7H3N3O- 1 145.0282 0.02
  145.041 C8H5N2O- 1 145.0407 1.9
  147.0202 C7H3N2O2- 1 147.02 1.23
  172.0519 C9H6N3O- 1 172.0516 1.69
  173.0597 C9H7N3O- 1 173.0595 1.17
  185.0474 C9H5N4O- 2 185.0469 2.62
  186.054 C9H6N4O- 1 186.0547 -3.95
  187.0625 C9H7N4O- 1 187.0625 -0.25
  199.0632 C12H9NO2- 2 199.0639 -3.36
  201.0789 C10H9N4O- 2 201.0782 3.54
  213.0415 C10H5N4O2- 1 213.0418 -1.46
  213.0779 C11H9N4O- 1 213.0782 -1.5
  214.05 C10H6N4O2- 2 214.0496 1.98
  215.0581 C10H7N4O2- 2 215.0574 2.89
  229.073 C11H9N4O2- 1 229.0731 -0.45
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  67.0189 42578.6 221
  67.0302 191919.6 999
  81.0459 70649.2 367
  110.0249 15948.9 83
  119.0252 76210 396
  144.0204 37416.9 194
  145.0282 39694.1 206
  145.041 16359.3 85
  147.0202 33062.6 172
  172.0519 86941.9 452
  173.0597 22160.5 115
  185.0474 21502.2 111
  186.054 127720.9 664
  187.0625 77877.1 405
  199.0632 10704.6 55
  201.0789 24726.9 128
  213.0415 30010 156
  213.0779 30008.8 156
  214.05 118030.3 614
  215.0581 77597.8 403
  229.073 14284.1 74
//