ACCESSION: MSBNK-Eawag-EQ01149807
RECORD_TITLE: Nevirapine; LC-ESI-QFT; MS2; CE: 120%; 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 11498
CH$NAME: Nevirapine
CH$NAME: 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14N4O
CH$EXACT_MASS: 266.1167611
CH$SMILES: CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4
CH$IUPAC: InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
CH$LINK: CHEBI
63613
CH$LINK: PUBCHEM
CID:4463
CH$LINK: INCHIKEY
NQDJXKOVJZTUJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4308
AC$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 50-293
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 4.746 min
MS$FOCUSED_ION: BASE_PEAK 267.1236
MS$FOCUSED_ION: PRECURSOR_M/Z 267.124
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$SPLASH: splash10-0fai-9600000000-c0d10db4b75a31f90b99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.41
52.0308 C4H4+ 1 52.0308 1.78
53.0386 C4H5+ 1 53.0386 0
63.0229 C5H3+ 1 63.0229 -0.2
65.0386 C5H5+ 1 65.0386 1.07
66.0339 C4H4N+ 1 66.0338 1.52
67.0416 C4H5N+ 1 67.0417 -0.25
68.0495 C4H6N+ 1 68.0495 0.83
77.0389 C6H5+ 1 77.0386 4.43
78.0338 C5H4N+ 1 78.0338 -0.13
79.0416 C5H5N+ 1 79.0417 -0.18
80.0494 C5H6N+ 1 80.0495 -0.41
90.0342 C6H4N+ 1 90.0338 4.35
92.0368 C5H4N2+ 1 92.0369 -0.96
92.0496 C6H6N+ 1 92.0495 1.24
93.0447 C5H5N2+ 1 93.0447 -0.52
94.0527 C5H6N2+ 1 94.0525 2.02
96.0445 C5H6NO+ 1 96.0444 1.59
104.0494 C7H6N+ 1 104.0495 -0.52
105.0449 C6H5N2+ 1 105.0447 1.56
107.0605 C6H7N2+ 1 107.0604 1.35
116.05 C8H6N+ 1 116.0495 4.51
117.0448 C7H5N2+ 1 117.0447 0.22
117.0572 C8H7N+ 1 117.0573 -0.52
121.04 C6H5N2O+ 1 121.0396 2.83
131.0602 C8H7N2+ 1 131.0604 -1.05
143.0602 C9H7N2+ 1 143.0604 -1.31
155.0605 C10H7N2+ 1 155.0604 0.62
157.0634 C9H7N3+ 1 157.0634 -0.6
158.0714 C9H8N3+ 1 158.0713 0.97
168.0557 C10H6N3+ 1 168.0556 0.59
170.0715 C10H8N3+ 1 170.0713 1.24
171.0797 C10H9N3+ 2 171.0791 3.3
197.0822 C11H9N4+ 1 197.0822 0.04
198.0664 C11H8N3O+ 1 198.0662 1.16
198.0897 C11H10N4+ 1 198.09 -1.72
225.0773 C12H9N4O+ 1 225.0771 1.05
227.093 C12H11N4O+ 1 227.0927 0.99
251.0926 C14H11N4O+ 1 251.0927 -0.56
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
51.0229 6618336.5 134
52.0308 3035685 61
53.0386 44902492 909
63.0229 1279073.5 25
65.0386 5415586.5 109
66.0339 3068301.8 62
67.0416 6961985.5 141
68.0495 3335234.2 67
77.0389 2495573 50
78.0338 28768908 582
79.0416 10948913 221
80.0494 49300092 999
90.0342 3707331 75
92.0368 6284220 127
92.0496 3493837.5 70
93.0447 14603814 295
94.0527 2699160 54
96.0445 7756453.5 157
104.0494 2786577.8 56
105.0449 12770657 258
107.0605 12151832 246
116.05 2748106.5 55
117.0448 5820042.5 117
117.0572 1725484.1 34
121.04 3242656.2 65
131.0602 8745140 177
143.0602 4612773.5 93
155.0605 7345493 148
157.0634 3464753.2 70
158.0714 4768927 96
168.0557 3283898.5 66
170.0715 21295264 431
171.0797 5736659.5 116
197.0822 27445038 556
198.0664 6777660 137
198.0897 3635574 73
225.0773 4320459 87
227.093 2024669.2 41
251.0926 1915271.8 38
//
