ACCESSION: MSBNK-Eawag-EQ01163508
RECORD_TITLE: Prazosin; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-0002-9200000000-3584af06e2ffd64a760a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.37
52.0308 C4H4+ 1 52.0308 1.1
53.0024 C3HO+ 1 53.0022 3.05
63.023 C5H3+ 1 63.0229 0.9
64.018 C4H2N+ 1 64.0182 -2.87
64.0307 C5H4+ 1 64.0308 -1.24
65.0385 C5H5+ 1 65.0386 -0.68
67.0179 C4H3O+ 1 67.0178 0.99
77.0259 C5H3N+ 1 77.026 -0.76
78.0339 C5H4N+ 1 78.0338 1.36
79.0416 C5H5N+ 1 79.0417 -0.14
80.0494 C5H6N+ 1 80.0495 -0.36
83.013 C4H3O2+ 1 83.0128 2.65
90.034 C6H4N+ 1 90.0338 1.68
91.0419 C6H5N+ 1 91.0417 2.87
94.0288 C5H4NO+ 1 94.0287 1.07
95.0128 C5H3O2+ 1 95.0128 0.57
104.05 C7H6N+ 1 104.0495 4.79
105.0448 C6H5N2+ 1 105.0447 1
106.0286 C6H4NO+ 1 106.0287 -0.89
106.0527 C6H6N2+ 1 106.0525 1.29
119.0364 C7H5NO+ 1 119.0366 -1.78
120.008 C6H2NO2+ 1 120.008 0.3
120.0446 C7H6NO+ 1 120.0444 2.07
131.0607 C8H7N2+ 1 131.0604 2.74
133.0396 C7H5N2O+ 1 133.0396 -0.05
135.0319 C7H5NO2+ 1 135.0315 2.98
135.0551 C7H7N2O+ 1 135.0553 -1.13
150.0548 C8H8NO2+ 1 150.055 -0.79
160.0503 C8H6N3O+ 1 160.0505 -1.26
161.0347 C8H5N2O2+ 1 161.0346 0.67
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
51.0229 1061412.6 17
52.0308 571855.8 9
53.0024 1088568.1 17
63.023 3825579.2 61
64.018 472073.5 7
64.0307 850544.7 13
65.0385 1491702.2 23
67.0179 3469894 55
77.0259 932332.2 14
78.0339 2624041 42
79.0416 1847937.6 29
80.0494 701422.7 11
83.013 993952.4 15
90.034 3103942.8 49
91.0419 1255178.2 20
94.0288 1758792.6 28
95.0128 62198740 999
104.05 758722.1 12
105.0448 5438465 87
106.0286 1899373.6 30
106.0527 2790482.2 44
119.0364 720594.1 11
120.008 856824.6 13
120.0446 546782.6 8
131.0607 834142.6 13
133.0396 4057779.2 65
135.0319 683553.6 10
135.0551 618950.4 9
150.0548 551965.1 8
160.0503 890996.1 14
161.0347 1774523.1 28
//
