ACCESSION: MSBNK-Eawag-EQ01163554
RECORD_TITLE: Prazosin; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0400-0192000000-4cdfcd4d1a36ff17826b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0191 C4H3O- 1 67.0189 2.23
  67.0304 C3H3N2- 1 67.0302 3.32
  81.0461 C4H5N2- 1 81.0458 3.66
  110.0248 C5H4NO2- 1 110.0248 0.85
  147.02 C7H3N2O2- 1 147.02 -0.01
  172.052 C9H6N3O- 1 172.0516 2.04
  187.0621 C9H7N4O- 1 187.0625 -2.2
  201.0786 C10H9N4O- 2 201.0782 2.02
  202.063 C10H8N3O2- 2 202.0622 4.16
  213.0781 C11H9N4O- 1 213.0782 -0.57
  214.0497 C10H6N4O2- 1 214.0496 0.19
  215.0575 C10H7N4O2- 1 215.0574 0.34
  229.0731 C11H9N4O2- 1 229.0731 0.15
  230.081 C11H10N4O2- 1 230.0809 0.49
  241.0732 C12H9N4O2- 1 241.0731 0.23
  243.0889 C12H11N4O2- 1 243.0887 0.5
  244.0964 C12H12N4O2- 1 244.0966 -0.74
  256.0969 C13H12N4O2- 2 256.0966 1.42
  324.1097 C16H14N5O3- 1 324.1102 -1.6
  352.1048 C17H14N5O4- 1 352.1051 -1.04
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  67.0191 27349.6 83
  67.0304 17000 51
  81.0461 14770 45
  110.0248 169689.4 518
  147.02 27596.4 84
  172.052 24816.3 75
  187.0621 50399.9 154
  201.0786 39581.9 121
  202.063 17420 53
  213.0781 66324.2 202
  214.0497 266273.2 814
  215.0575 315450.7 964
  229.0731 326753.8 999
  230.081 106058.1 324
  241.0732 176842.1 540
  243.0889 13889.4 42
  244.0964 20009.7 61
  256.0969 22871.9 69
  324.1097 85711.5 262
  352.1048 226542.1 692
//