ACCESSION: MSBNK-Eawag-EQ01163552
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-411
AC$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$SPLASH: splash10-0159-0119000000-9d697a09f5c0f7ff73b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.0248 C5H4NO2- 1 110.0248 0.15
  202.0622 C10H8N3O2- 1 202.0622 -0.22
  229.0729 C11H9N4O2- 1 229.0731 -0.98
  230.0813 C11H10N4O2- 2 230.0809 1.75
  231.0891 C11H11N4O2- 2 231.0887 1.55
  244.0967 C12H12N4O2- 1 244.0966 0.38
  245.1043 C12H13N4O2- 1 245.1044 -0.23
  271.1201 C14H15N4O2- 2 271.12 0.07
  352.1052 C17H14N5O4- 1 352.1051 0.08
  367.1286 C18H17N5O4- 1 367.1286 0.09
  382.1522 C19H20N5O4- 1 382.1521 0.24
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  110.0248 510768.5 390
  202.0622 37820.2 28
  229.0729 44124.5 33
  230.0813 105848.8 80
  231.0891 12172.9 9
  244.0967 94926.3 72
  245.1043 157276.1 120
  271.1201 131626 100
  352.1052 321481 245
  367.1286 1306865.5 999
  382.1522 1129559 863
//