ACCESSION: MSBNK-Eawag-EQ01163509
RECORD_TITLE: Prazosin; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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$SPLASH: splash10-0002-9100000000-6fb08d53c0427bcc9ee7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.53
51.023 C4H3+ 1 51.0229 1.35
52.031 C4H4+ 1 52.0308 4.55
53.0023 C3HO+ 1 53.0022 1.82
63.023 C5H3+ 1 63.0229 0.48
64.0183 C4H2N+ 1 64.0182 2.62
64.0309 C5H4+ 1 64.0308 1.62
65.0385 C5H5+ 1 65.0386 -0.8
67.018 C4H3O+ 1 67.0178 2.01
76.0184 C5H2N+ 1 76.0182 3.28
77.0262 C5H3N+ 1 77.026 2.51
78.034 C5H4N+ 1 78.0338 1.65
79.0418 C5H5N+ 1 79.0417 1.89
80.0498 C5H6N+ 1 80.0495 3.74
83.013 C4H3O2+ 1 83.0128 2.56
90.0339 C6H4N+ 1 90.0338 1.09
91.0418 C6H5N+ 1 91.0417 1.28
94.0288 C5H4NO+ 1 94.0287 0.18
95.0129 C5H3O2+ 1 95.0128 1.13
104.0498 C7H6N+ 1 104.0495 2.73
105.0447 C6H5N2+ 1 105.0447 -0.67
106.0528 C6H6N2+ 1 106.0525 2.15
120.0085 C6H2NO2+ 1 120.008 4.05
133.0398 C7H5N2O+ 1 133.0396 1.09
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
50.0152 1127011.9 41
51.023 1648036.2 61
52.031 807985.1 29
53.0023 1703146.9 63
63.023 5246703.5 194
64.0183 1882587.9 69
64.0309 691712.1 25
65.0385 1248929.6 46
67.018 1778788.9 65
76.0184 1075151.5 39
77.0262 1773729.8 65
78.034 3080776.8 114
79.0418 1209660.5 44
80.0498 669848.9 24
83.013 814940.1 30
90.0339 2481643.2 91
91.0418 899439.6 33
94.0288 675965.4 25
95.0129 26956166 999
104.0498 799373.8 29
105.0447 4464199 165
106.0528 815824.8 30
120.0085 815072.6 30
133.0398 1074734.6 39
//
