ACCESSION: MSBNK-Eawag-EQ01163553
RECORD_TITLE: Prazosin; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0197000000-358384e85239655d40a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0189 C4H3O- 1 67.0189 -0.05
  110.0248 C5H4NO2- 1 110.0248 0.43
  202.0625 C10H8N3O2- 2 202.0622 1.67
  213.0786 C11H9N4O- 2 213.0782 2.08
  214.0495 C10H6N4O2- 1 214.0496 -0.59
  215.0571 C10H7N4O2- 1 215.0574 -1.58
  216.0777 C11H10N3O2- 1 216.0779 -0.66
  229.0731 C11H9N4O2- 1 229.0731 0.15
  230.0811 C11H10N4O2- 1 230.0809 0.56
  231.0886 C11H11N4O2- 1 231.0887 -0.82
  241.0732 C12H9N4O2- 1 241.0731 0.3
  243.0884 C12H11N4O2- 1 243.0887 -1.32
  244.0965 C12H12N4O2- 1 244.0966 -0.12
  245.1041 C12H13N4O2- 1 245.1044 -1.04
  256.0967 C13H12N4O2- 2 256.0966 0.35
  271.1198 C14H15N4O2- 1 271.12 -0.83
  272.1144 C13H14N5O2- 1 272.1153 -3.33
  324.1095 C16H14N5O3- 1 324.1102 -2.17
  352.1051 C17H14N5O4- 1 352.1051 -0.18
  367.1285 C18H17N5O4- 1 367.1286 -0.25
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  67.0189 18805.2 20
  110.0248 275152 304
  202.0625 19371.8 21
  213.0786 11562.7 12
  214.0495 58923.9 65
  215.0571 106580.5 117
  216.0777 24319.8 26
  229.0731 439190.8 485
  230.0811 239357.6 264
  231.0886 21846.6 24
  241.0732 102870.3 113
  243.0884 19333.7 21
  244.0965 193590.2 213
  245.1041 53432.2 59
  256.0967 110328.9 121
  271.1198 25590 28
  272.1144 22370 24
  324.1095 50054.4 55
  352.1051 904153.8 999
  367.1285 180381.5 199
//