ACCESSION: MSBNK-Eawag-EQ01163505
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 50-413
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$SPLASH: splash10-0002-9260000000-2a18316af24c87291df2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0653 C4H8N+ 1 70.0651 2.07
94.0289 C5H4NO+ 1 94.0287 1.31
95.0128 C5H3O2+ 1 95.0128 0.17
120.0446 C7H6NO+ 1 120.0444 1.69
138.055 C7H8NO2+ 1 138.055 0.33
164.0705 C9H10NO2+ 1 164.0706 -0.66
174.0898 C9H10N4+ 1 174.09 -1.22
177.065 C9H9N2O2+ 2 177.0659 -4.86
186.0909 C10H10N4+ 2 186.09 4.7
201.0769 C10H9N4O+ 1 201.0771 -1.01
202.0851 C10H10N4O+ 1 202.0849 0.81
203.0927 C10H11N4O+ 1 203.0927 -0.09
205.0724 C9H9N4O2+ 2 205.072 2.05
217.0718 C10H9N4O2+ 1 217.072 -0.83
221.1034 C10H13N4O2+ 1 221.1033 0.51
229.0721 C11H9N4O2+ 1 229.072 0.26
231.0876 C11H11N4O2+ 1 231.0877 -0.18
232.0955 C11H12N4O2+ 1 232.0955 0.29
233.1029 C11H13N4O2+ 1 233.1033 -1.73
247.119 C12H15N4O2+ 1 247.119 0.35
257.1044 C15H15NO3+ 2 257.1046 -0.85
259.1188 C13H15N4O2+ 1 259.119 -0.56
272.1139 C13H14N5O2+ 1 272.1142 -1.22
322.1297 C17H16N5O2+ 2 322.1299 -0.32
350.1255 C18H16N5O3+ 1 350.1248 2.23
368.1349 C18H18N5O4+ 1 368.1353 -1.26
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
70.0653 961320.1 9
94.0289 711187.3 7
95.0128 97549064 999
120.0446 2272974.5 23
138.055 14506221 148
164.0705 5198675 53
174.0898 1543189.1 15
177.065 1149864.1 11
186.0909 1296044.2 13
201.0769 722047.6 7
202.0851 1883999.8 19
203.0927 7960678.5 81
205.0724 3098795.2 31
217.0718 1434151.2 14
221.1034 1362765.6 13
229.0721 1777459 18
231.0876 32678756 334
232.0955 4216114 43
233.1029 3271272.8 33
247.119 6206319 63
257.1044 2075360.8 21
259.1188 433313.9 4
272.1139 826529 8
322.1297 731585.8 7
350.1255 4055810.8 41
368.1349 1262646.1 12
//
