ACCESSION: MSBNK-Eawag-EQ01163502
RECORD_TITLE: Prazosin; LC-ESI-QFT; MS2; CE: 30%; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-413
AC$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 4.835 min

MS$FOCUSED_ION: BASE_PEAK 384.1665
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1666
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$SPLASH: splash10-001i-0009000000-38a3c331ec8ab46f41a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0433 C3H4N4+ 1 96.043 2.74
  138.0552 C7H8NO2+ 1 138.055 1.98
  247.1191 C12H15N4O2+ 2 247.119 0.53
  316.1409 C15H18N5O3+ 2 316.1404 1.62
  341.1254 C17H17N4O4+ 1 341.1244 2.72
  366.1564 C19H20N5O3+ 1 366.1561 0.83
  369.1444 C18H19N5O4+ 1 369.1432 3.43
  384.1669 C19H22N5O4+ 1 384.1666 0.8
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  96.0433 711339.9 2
  138.0552 1608220.6 5
  247.1191 10206744 33
  316.1409 1477960.1 4
  341.1254 959623.7 3
  366.1564 1926788.9 6
  369.1444 1241048 4
  384.1669 307300992 999
//