ACCESSION: MSBNK-Eawag-EQ01163507
RECORD_TITLE: Prazosin; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0002-9200000000-24d193abce7dfe87bed0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.98
65.0387 C5H5+ 1 65.0386 2.02
67.0178 C4H3O+ 1 67.0178 -0.15
79.0415 C5H5N+ 1 79.0417 -2.45
83.0128 C4H3O2+ 1 83.0128 0.45
90.034 C6H4N+ 1 90.0338 1.51
94.0288 C5H4NO+ 1 94.0287 0.99
95.0128 C5H3O2+ 1 95.0128 0.33
105.0448 C6H5N2+ 1 105.0447 1.07
106.0525 C6H6N2+ 1 106.0525 -0.73
117.0449 C7H5N2+ 1 117.0447 1.87
119.0367 C7H5NO+ 1 119.0366 1.29
120.0445 C7H6NO+ 1 120.0444 0.86
131.0605 C8H7N2+ 1 131.0604 1.23
133.0394 C7H5N2O+ 1 133.0396 -1.66
135.0321 C7H5NO2+ 1 135.0315 4.34
135.055 C7H7N2O+ 1 135.0553 -2.03
147.0315 C8H5NO2+ 1 147.0315 -0.03
147.0553 C8H7N2O+ 1 147.0553 0.14
150.0552 C8H8NO2+ 1 150.055 1.34
160.0506 C8H6N3O+ 1 160.0505 0.08
161.035 C8H5N2O2+ 1 161.0346 2.66
161.0712 C9H9N2O+ 1 161.0709 1.85
177.0662 C9H9N2O2+ 1 177.0659 1.69
186.066 C10H8N3O+ 1 186.0662 -0.77
188.0451 C9H6N3O2+ 1 188.0455 -2
189.0655 C10H9N2O2+ 1 189.0659 -2.08
201.0775 C10H9N4O+ 2 201.0771 2.25
203.0931 C10H11N4O+ 2 203.0927 1.86
205.0718 C9H9N4O2+ 1 205.072 -0.78
214.0605 C11H8N3O2+ 1 214.0611 -2.64
217.0725 C10H9N4O2+ 2 217.072 2.12
229.0715 C11H9N4O2+ 1 229.072 -2.07
231.0873 C11H11N4O2+ 1 231.0877 -1.44
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
51.023 771501.9 6
65.0387 731667.9 6
67.0178 4110428.2 35
79.0415 485768.2 4
83.0128 1521387.2 13
90.034 1018790.9 8
94.0288 2401168.8 20
95.0128 115896128 999
105.0448 2277017.5 19
106.0525 2991995.2 25
117.0449 736180.4 6
119.0367 693863.9 5
120.0445 974670.6 8
131.0605 566363.5 4
133.0394 3723877.8 32
135.0321 603110.8 5
135.055 781743.7 6
147.0315 1179094.6 10
147.0553 1453764.6 12
150.0552 1922797.5 16
160.0506 2218231.2 19
161.035 2752893 23
161.0712 1236461.8 10
177.0662 1162479.8 10
186.066 545243.4 4
188.0451 3624481.5 31
189.0655 1280960.8 11
201.0775 1039875.4 8
203.0931 983411.6 8
205.0718 978519.6 8
214.0605 614660.9 5
217.0725 1549163.2 13
229.0715 1874475 16
231.0873 3716501.2 32
//
