ACCESSION: MSBNK-Eawag-EQ01163503
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 50-413
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$SPLASH: splash10-000t-1269000000-d0538b900413e70afdc1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0649 C4H8N+ 1 70.0651 -2.61
95.0128 C5H3O2+ 1 95.0128 0.65
120.0441 C7H6NO+ 1 120.0444 -2.25
138.0549 C7H8NO2+ 1 138.055 -0.56
164.0706 C9H10NO2+ 1 164.0706 0.08
220.0963 C12H14NO3+ 2 220.0968 -2.47
221.1031 C10H13N4O2+ 1 221.1033 -1.01
222.0883 C10H12N3O3+ 2 222.0873 4.31
231.0872 C11H11N4O2+ 1 231.0877 -1.77
232.0957 C11H12N4O2+ 2 232.0955 0.81
233.1024 C11H13N4O2+ 1 233.1033 -3.89
245.1027 C12H13N4O2+ 1 245.1033 -2.55
247.1189 C12H15N4O2+ 1 247.119 -0.33
288.1457 C14H18N5O2+ 2 288.1455 0.73
315.1094 C15H15N4O4+ 1 315.1088 2.06
316.1407 C15H18N5O3+ 2 316.1404 0.95
340.14 C17H18N5O3+ 1 340.1404 -1.3
341.1247 C17H17N4O4+ 1 341.1244 0.66
350.126 C18H16N5O3+ 1 350.1248 3.54
366.1566 C19H20N5O3+ 1 366.1561 1.42
368.1356 C18H18N5O4+ 1 368.1353 0.72
369.1417 C18H19N5O4+ 1 369.1432 -3.85
384.167 C19H22N5O4+ 1 384.1666 0.88
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
70.0649 930251.9 10
95.0128 17013916 186
120.0441 2427593 26
138.0549 25867956 283
164.0706 9169071 100
220.0963 1063342.1 11
221.1031 3088912.5 33
222.0883 966679.5 10
231.0872 3261042.8 35
232.0957 5558854 60
233.1024 2240019.2 24
245.1027 1792615.8 19
247.1189 74373560 814
288.1457 4015865.8 43
315.1094 1719459.6 18
316.1407 4271233 46
340.14 2102787 23
341.1247 7724413.5 84
350.126 1562683.9 17
366.1566 16853436 184
368.1356 7089477.5 77
369.1417 4776163.5 52
384.167 91258792 999
//
