ACCESSION: MSBNK-Eawag-EQ01153909
RECORD_TITLE: 2-Hydroxynevirapine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11539
CH$NAME: 2-Hydroxynevirapine
CH$NAME: 2-Hydroxy Nevirapine
CH$NAME: 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaene-5,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14N4O2
CH$EXACT_MASS: 282.1116757
CH$SMILES: CC1=CC(=O)NC2=C1NC(=O)C3=C(N2C4CC4)N=CC=C3
CH$IUPAC: InChI=1S/C15H14N4O2/c1-8-7-11(20)17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,17,20)(H,18,21)
CH$LINK: CHEBI
174695
CH$LINK: PUBCHEM
CID:10850461
CH$LINK: INCHIKEY
LFZSOJABLBVGRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9025755
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.847 min
MS$FOCUSED_ION: BASE_PEAK 283.1187
MS$FOCUSED_ION: PRECURSOR_M/Z 283.119
MS$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$DATA_PROCESSING: WHOLE RMassBank 3.15.1
PK$SPLASH: splash10-0fb9-9000000000-ff89ef6ca0a090515b29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.49
51.0229 C4H3+ 1 51.0229 -0.87
52.0181 C3H2N+ 1 52.0182 -1.61
52.0306 C4H4+ 1 52.0308 -2.48
53.0388 C4H5+ 1 53.0386 3.6
54.0339 C3H4N+ 1 54.0338 2.02
63.0229 C5H3+ 1 63.0229 -0.08
64.0183 C4H2N+ 1 64.0182 1.89
65.0261 C4H3N+ 1 65.026 1.82
65.0385 C5H5+ 1 65.0386 -0.46
66.0338 C4H4N+ 1 66.0338 -0.09
67.0416 C4H5N+ 1 67.0417 -0.25
68.0495 C4H6N+ 1 68.0495 -0.29
76.0181 C5H2N+ 1 76.0182 -0.95
77.0387 C6H5+ 1 77.0386 2.05
78.0338 C5H4N+ 1 78.0338 -0.42
79.0415 C5H5N+ 1 79.0417 -1.72
80.0495 C5H6N+ 1 80.0495 0.74
81.0451 C4H5N2+ 1 81.0447 4.47
89.0384 C7H5+ 1 89.0386 -1.74
90.0339 C6H4N+ 1 90.0338 0.71
90.0465 C7H6+ 1 90.0464 1.19
91.0417 C6H5N+ 1 91.0417 0.4
92.0369 C5H4N2+ 1 92.0369 0.36
92.0492 C6H6N+ 1 92.0495 -3.15
93.0448 C5H5N2+ 1 93.0447 1.03
95.0605 C5H7N2+ 1 95.0604 1.13
96.0444 C5H6NO+ 1 96.0444 0.16
103.0293 C6H3N2+ 1 103.0291 2.52
104.0498 C7H6N+ 1 104.0495 3.14
105.045 C6H5N2+ 1 105.0447 2.87
116.0498 C8H6N+ 1 116.0495 2.47
117.0573 C8H7N+ 1 117.0573 -0.26
121.0398 C6H5N2O+ 1 121.0396 1.38
131.0604 C8H7N2+ 1 131.0604 0.35
142.0528 C9H6N2+ 1 142.0525 1.68
144.0562 C8H6N3+ 1 144.0556 3.92
183.0672 C10H7N4+ 2 183.0665 3.81
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
50.0151 877543.4 292
51.0229 2646955.2 881
52.0181 388795.7 129
52.0306 558712.6 186
53.0388 201171.9 66
54.0339 201928.9 67
63.0229 590310.2 196
64.0183 298858 99
65.0261 181963.3 60
65.0385 345181.4 114
66.0338 927871.5 308
67.0416 460680.5 153
68.0495 1302262.4 433
76.0181 741145.8 246
77.0387 353780.1 117
78.0338 3000047.2 999
79.0415 787847.1 262
80.0495 144748.7 48
81.0451 100398.7 33
89.0384 726210.7 241
90.0339 343197.1 114
90.0465 195167.8 64
91.0417 171764.1 57
92.0369 736643.8 245
92.0492 129655.3 43
93.0448 943818.1 314
95.0605 252110.5 83
96.0444 1234704.8 411
103.0293 351493.7 117
104.0498 318639.7 106
105.045 141239.1 47
116.0498 124411.6 41
117.0573 137310 45
121.0398 251785.7 83
131.0604 309342.1 103
142.0528 111041.1 36
144.0562 117108 38
183.0672 171062.3 56
//
