ACCESSION: MSBNK-Eawag-EQ01149808
RECORD_TITLE: Nevirapine; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-0ufr-9300000000-b45531f20621b101f508
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.87
51.0229 C4H3+ 1 51.0229 0.18
52.0308 C4H4+ 1 52.0308 0.68
53.0385 C4H5+ 1 53.0386 -0.57
63.0231 C5H3+ 1 63.0229 3.19
65.0385 C5H5+ 1 65.0386 -0.69
66.0339 C4H4N+ 1 66.0338 0.48
67.0416 C4H5N+ 1 67.0417 -0.82
68.0496 C4H6N+ 1 68.0495 1.5
76.0181 C5H2N+ 1 76.0182 -1.55
77.0387 C6H5+ 1 77.0386 1.36
78.0338 C5H4N+ 1 78.0338 -0.13
79.0416 C5H5N+ 1 79.0417 -0.18
80.0495 C5H6N+ 1 80.0495 -0.03
89.0388 C7H5+ 1 89.0386 2.29
90.0341 C6H4N+ 1 90.0338 2.58
91.0416 C6H5N+ 1 91.0417 -0.27
92.0367 C5H4N2+ 1 92.0369 -2.04
92.0493 C6H6N+ 1 92.0495 -1.91
93.0448 C5H5N2+ 1 93.0447 0.79
96.0442 C5H6NO+ 1 96.0444 -1.91
103.0294 C6H3N2+ 1 103.0291 3.63
104.0494 C7H6N+ 1 104.0495 -0.37
105.0448 C6H5N2+ 1 105.0447 1.05
107.0602 C6H7N2+ 1 107.0604 -1.43
114.0342 C8H4N+ 1 114.0338 3.47
116.0498 C8H6N+ 1 116.0495 3.2
117.0448 C7H5N2+ 1 117.0447 0.48
117.0569 C8H7N+ 1 117.0573 -3.46
118.0527 C7H6N2+ 1 118.0525 1.34
121.0399 C6H5N2O+ 1 121.0396 1.82
128.0492 C9H6N+ 1 128.0495 -2.23
129.045 C8H5N2+ 1 129.0447 1.85
131.0608 C8H7N2+ 1 131.0604 2.91
155.0607 C10H7N2+ 1 155.0604 2
157.0637 C9H7N3+ 1 157.0634 1.64
168.056 C10H6N3+ 1 168.0556 2.5
169.0635 C10H7N3+ 1 169.0634 0.51
170.0713 C10H8N3+ 1 170.0713 0.25
180.0564 C11H6N3+ 2 180.0556 4.5
182.0716 C11H8N3+ 1 182.0713 1.88
197.0822 C11H9N4+ 1 197.0822 0.35
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
50.0151 2639412 55
51.0229 18024010 378
52.0308 4702706 98
53.0385 47620436 999
63.0231 5889391.5 123
65.0385 8446905 177
66.0339 5656846 118
67.0416 9113120 191
68.0496 2163010.5 45
76.0181 2437425.5 51
77.0387 5920534 124
78.0338 33948960 712
79.0416 14168708 297
80.0495 29434820 617
89.0388 3174648.5 66
90.0341 3630944.5 76
91.0416 2432443.2 51
92.0367 7281641.5 152
92.0493 2044890.5 42
93.0448 13707140 287
96.0442 8724673 183
103.0294 4760017 99
104.0494 3752494.2 78
105.0448 11695754 245
107.0602 2627770 55
114.0342 2344167.5 49
116.0498 4220339 88
117.0448 6100675.5 127
117.0569 3183175 66
118.0527 3689944.8 77
121.0399 2205657 46
128.0492 2987059.8 62
129.045 5567397 116
131.0608 4619282 96
155.0607 6001474 125
157.0637 2951815.2 61
168.056 3142158.8 65
169.0635 3480479.5 73
170.0713 11806784 247
180.0564 2117302.5 44
182.0716 3829039.5 80
197.0822 6202553.5 130
//
