ACCESSION: MSBNK-Eawag-EQ01149806
RECORD_TITLE: Nevirapine; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-003s-5940000000-d429415018e2ee40ae63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.5
67.0416 C4H5N+ 1 67.0417 -1.39
78.0338 C5H4N+ 1 78.0338 -0.42
79.0418 C5H5N+ 1 79.0417 1.46
80.0494 C5H6N+ 1 80.0495 -0.5
92.0496 C6H6N+ 1 92.0495 0.99
93.0447 C5H5N2+ 1 93.0447 -0.77
94.0525 C5H6N2+ 1 94.0525 -0.66
96.0445 C5H6NO+ 1 96.0444 1.19
105.0447 C6H5N2+ 1 105.0447 -0.33
107.0604 C6H7N2+ 1 107.0604 0.36
108.0684 C6H8N2+ 1 108.0682 2.21
120.0553 C6H6N3+ 1 120.0556 -2.81
121.0402 C6H5N2O+ 1 121.0396 4.4
131.0602 C8H7N2+ 1 131.0604 -1.28
132.0682 C8H8N2+ 1 132.0682 -0.33
134.0715 C7H8N3+ 1 134.0713 1.9
144.0688 C9H8N2+ 1 144.0682 4.01
155.0606 C10H7N2+ 1 155.0604 1.7
158.0709 C9H8N3+ 1 158.0713 -2.22
159.056 C9H7N2O+ 1 159.0553 4.27
160.063 C9H8N2O+ 1 160.0631 -0.41
161.0715 C9H9N2O+ 1 161.0709 3.59
170.0709 C10H8N3+ 1 170.0713 -2.08
171.0794 C10H9N3+ 1 171.0791 1.78
182.0712 C11H8N3+ 1 182.0713 -0.38
183.0798 C11H9N3+ 2 183.0791 3.63
184.0874 C11H10N3+ 2 184.0869 2.55
197.0821 C11H9N4+ 1 197.0822 -0.42
198.0668 C11H8N3O+ 1 198.0662 3.32
198.0904 C11H10N4+ 2 198.09 1.9
199.0977 C11H11N4+ 1 199.0978 -0.78
209.0821 C12H9N4+ 1 209.0822 -0.18
210.0672 C12H8N3O+ 1 210.0662 4.65
223.0976 C13H11N4+ 1 223.0978 -1.19
225.0776 C12H9N4O+ 1 225.0771 2.27
226.0847 C12H10N4O+ 1 226.0849 -0.97
227.0929 C12H11N4O+ 1 227.0927 0.92
237.0778 C13H9N4O+ 1 237.0771 2.85
251.093 C14H11N4O+ 1 251.0927 0.9
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0386 20049180 290
67.0416 4123707.2 59
78.0338 12686351 183
79.0418 5071561.5 73
80.0494 69016880 999
92.0496 2849394.8 41
93.0447 4437782.5 64
94.0525 4312562 62
96.0445 2561040.8 37
105.0447 10119134 146
107.0604 26601960 385
108.0684 3679404 53
120.0553 1536230 22
121.0402 3367939.2 48
131.0602 6616243.5 95
132.0682 2379115.2 34
134.0715 3027802 43
144.0688 3207003.5 46
155.0606 3676631.8 53
158.0709 4552123 65
159.056 2831874.5 40
160.063 2019642.9 29
161.0715 3004424.5 43
170.0709 8042308 116
171.0794 5303417 76
182.0712 13720175 198
183.0798 6256356.5 90
184.0874 24757256 358
197.0821 41114536 595
198.0668 8626174 124
198.0904 36798952 532
199.0977 2592057.5 37
209.0821 3707522 53
210.0672 9140585 132
223.0976 6246744.5 90
225.0776 17961300 259
226.0847 25880156 374
227.0929 27178694 393
237.0778 8300537 120
251.093 14748018 213
//
