ACCESSION: MSBNK-Eawag-EQ01149805
RECORD_TITLE: Nevirapine; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-004i-2790000000-c24860337e01b37d0ac7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.44
78.034 C5H4N+ 1 78.0338 2.22
79.0418 C5H5N+ 1 79.0417 1.75
80.0495 C5H6N+ 1 80.0495 -0.12
94.0528 C5H6N2+ 1 94.0525 2.66
105.045 C6H5N2+ 1 105.0447 2.51
107.0603 C6H7N2+ 1 107.0604 -0.64
108.0685 C6H8N2+ 1 108.0682 2.56
125.0707 C6H9N2O+ 1 125.0709 -2.24
131.0606 C8H7N2+ 1 131.0604 1.4
144.0684 C9H8N2+ 1 144.0682 1.47
145.0759 C9H9N2+ 1 145.076 -0.84
147.0924 C9H11N2+ 1 147.0917 4.69
158.071 C9H8N3+ 1 158.0713 -1.93
159.0549 C9H7N2O+ 1 159.0553 -2.34
160.0631 C9H8N2O+ 1 160.0631 0.16
161.0709 C9H9N2O+ 1 161.0709 -0.48
170.0717 C10H8N3+ 1 170.0713 2.59
171.0797 C10H9N3+ 2 171.0791 3.74
182.0715 C11H8N3+ 1 182.0713 1.29
183.0796 C11H9N3+ 2 183.0791 2.71
184.0871 C11H10N3+ 1 184.0869 0.89
197.0815 C11H9N4+ 1 197.0822 -3.36
198.0666 C11H8N3O+ 1 198.0662 2.16
198.0896 C11H10N4+ 1 198.09 -2.18
199.0973 C11H11N4+ 1 199.0978 -2.54
209.0822 C12H9N4+ 1 209.0822 -0.1
210.0662 C12H8N3O+ 1 210.0662 0.15
211.0986 C12H11N4+ 2 211.0978 3.74
212.0827 C12H10N3O+ 1 212.0818 4.04
223.0987 C13H11N4+ 2 223.0978 4.15
225.0767 C12H9N4O+ 1 225.0771 -1.87
226.0848 C12H10N4O+ 1 226.0849 -0.3
227.0927 C12H11N4O+ 1 227.0927 -0.15
237.0766 C13H9N4O+ 1 237.0771 -2.1
249.1147 C15H13N4+ 1 249.1135 4.95
250.0976 C15H12N3O+ 1 250.0975 0.27
251.0926 C14H11N4O+ 1 251.0927 -0.68
252.1006 C14H12N4O+ 1 252.1006 0.12
267.1247 C15H15N4O+ 1 267.124 2.35
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0386 9349383 92
78.034 5524706 54
79.0418 1629143.8 16
80.0495 61289288 603
94.0528 1788381 17
105.045 5129466 50
107.0603 34475772 339
108.0685 6695992.5 65
125.0707 2113262 20
131.0606 8134892 80
144.0684 5163695.5 50
145.0759 2471372.5 24
147.0924 2230593.2 21
158.071 2440364 24
159.0549 2024975.8 19
160.0631 4784959 47
161.0709 7662972.5 75
170.0717 2972625 29
171.0797 2990378 29
182.0715 6317450 62
183.0796 6336676 62
184.0871 24082496 237
197.0815 17342712 170
198.0666 6190073.5 60
198.0896 43021748 423
199.0973 2079676.6 20
209.0822 2624223.5 25
210.0662 8877229 87
211.0986 3335736.5 32
212.0827 2272619.2 22
223.0987 6781967.5 66
225.0767 15028070 148
226.0848 101377864 999
227.0927 59801016 589
237.0766 10436226 102
249.1147 4694144 46
250.0976 2368217.8 23
251.0926 15316748 150
252.1006 3163500 31
267.1247 14161098 139
//
