ACCESSION: MSBNK-Eawag-EQ01163555
RECORD_TITLE: Prazosin; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-03xr-1490000000-bed00ff0995452a4c03b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.019 C4H3O- 1 67.0189 0.41
67.0302 C3H3N2- 1 67.0302 0.13
81.0458 C4H5N2- 1 81.0458 -0.67
110.0247 C5H4NO2- 1 110.0248 -0.61
119.0253 C6H3N2O- 1 119.0251 1.53
144.0207 C7H2N3O- 1 144.0203 2.55
145.0282 C7H3N3O- 1 145.0282 0.45
145.0408 C8H5N2O- 1 145.0407 0.53
147.0199 C7H3N2O2- 1 147.02 -0.95
172.0514 C9H6N3O- 1 172.0516 -1.24
173.0594 C9H7N3O- 1 173.0595 -0.6
187.0627 C9H7N4O- 1 187.0625 0.73
199.0637 C12H9NO2- 1 199.0639 -0.76
201.0548 C10H7N3O2- 2 201.0544 2.13
201.0785 C10H9N4O- 1 201.0782 1.65
213.0426 C10H5N4O2- 2 213.0418 3.99
213.0778 C11H9N4O- 1 213.0782 -2
214.0496 C10H6N4O2- 1 214.0496 -0.23
215.0574 C10H7N4O2- 1 215.0574 -0.02
228.0654 C11H8N4O2- 1 228.0653 0.74
229.073 C11H9N4O2- 1 229.0731 -0.52
230.0818 C11H10N4O2- 2 230.0809 3.67
241.0736 C12H9N4O2- 2 241.0731 1.88
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
67.019 34343.3 124
67.0302 95356.4 345
81.0458 54558.4 197
110.0247 66445.7 240
119.0253 41935.9 152
144.0207 25035.6 90
145.0282 16875.4 61
145.0408 7554.2 27
147.0199 37820 137
172.0514 62977.4 228
173.0594 7662.9 27
187.0627 107430.2 389
199.0637 16163.8 58
201.0548 20959.6 75
201.0785 52016.1 188
213.0426 26014.9 94
213.0778 71691.6 259
214.0496 275515.4 999
215.0574 226443.8 821
228.0654 14012.2 50
229.073 80759.1 292
230.0818 14150.7 51
241.0736 76175.9 276
//
