ACCESSION: MSBNK-Eawag-EQ01163506
RECORD_TITLE: Prazosin; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0002-9130000000-893e9b1cc986a850cead
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0176 C4H3O+ 1 67.0178 -3.11
70.0653 C4H8N+ 1 70.0651 2.39
94.0289 C5H4NO+ 1 94.0287 1.88
95.0128 C5H3O2+ 1 95.0128 0.33
106.0527 C6H6N2+ 1 106.0525 1.58
120.0447 C7H6NO+ 1 120.0444 2.71
138.055 C7H8NO2+ 1 138.055 0.55
147.0317 C8H5NO2+ 1 147.0315 1.53
147.055 C8H7N2O+ 1 147.0553 -2.04
160.0513 C8H6N3O+ 2 160.0505 4.46
161.0706 C9H9N2O+ 1 161.0709 -2.03
164.0705 C9H10NO2+ 1 164.0706 -0.76
174.0899 C9H10N4+ 1 174.09 -0.69
177.0658 C9H9N2O2+ 1 177.0659 -0.47
186.067 C10H8N3O+ 2 186.0662 4.48
186.0892 C10H10N4+ 2 186.09 -4.16
188.0461 C9H6N3O2+ 2 188.0455 3.35
189.0661 C10H9N2O2+ 1 189.0659 1.31
191.0812 C10H11N2O2+ 1 191.0815 -1.5
201.0772 C10H9N4O+ 1 201.0771 0.66
202.085 C10H10N4O+ 1 202.0849 0.36
203.0929 C10H11N4O+ 1 203.0927 0.66
204.0767 C10H10N3O2+ 1 204.0768 -0.28
205.0719 C9H9N4O2+ 1 205.072 -0.41
214.0611 C11H8N3O2+ 1 214.0611 0.06
217.072 C10H9N4O2+ 1 217.072 -0.13
229.0728 C11H9N4O2+ 2 229.072 3.52
231.0877 C11H11N4O2+ 1 231.0877 0.08
233.1032 C11H13N4O2+ 1 233.1033 -0.55
245.1036 C12H13N4O2+ 2 245.1033 1.37
247.1196 C12H15N4O2+ 2 247.119 2.69
257.1042 C15H15NO3+ 2 257.1046 -1.8
350.1241 C18H16N5O3+ 1 350.1248 -1.96
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
67.0176 831523.1 6
70.0653 809252.8 6
94.0289 2050077.4 15
95.0128 128403448 999
106.0527 1004066.8 7
120.0447 2213609.2 17
138.055 5103734 39
147.0317 986886.6 7
147.055 711677.6 5
160.0513 1293595.2 10
161.0706 986504.8 7
164.0705 2383815 18
174.0899 2417775 18
177.0658 3055094 23
186.067 724805.2 5
186.0892 890188.6 6
188.0461 1565822 12
189.0661 1389923.4 10
191.0812 615401.4 4
201.0772 1156556 8
202.085 1333410.5 10
203.0929 6124709 47
204.0767 3486831.8 27
205.0719 2434175.8 18
214.0611 1071239.4 8
217.072 1805747.6 14
229.0728 3383275.8 26
231.0877 27433656 213
233.1032 1146685.8 8
245.1036 678950.7 5
247.1196 719943.2 5
257.1042 920046.8 7
350.1241 999743.6 7
//
