ACCESSION: MSBNK-Eawag-EQ01149804
RECORD_TITLE: Nevirapine; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-00or-0390000000-f79a1cbf812265893367
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.36
80.0494 C5H6N+ 1 80.0495 -0.41
107.0603 C6H7N2+ 1 107.0604 -0.71
108.0684 C6H8N2+ 1 108.0682 2.21
109.0757 C6H9N2+ 1 109.076 -3.32
121.0393 C6H5N2O+ 1 121.0396 -3.16
124.0633 C6H8N2O+ 1 124.0631 1.66
125.0707 C6H9N2O+ 1 125.0709 -1.57
131.0601 C8H7N2+ 1 131.0604 -2.33
133.0761 C8H9N2+ 1 133.076 0.84
143.0601 C9H7N2+ 1 143.0604 -2.06
144.0684 C9H8N2+ 1 144.0682 1.47
145.0758 C9H9N2+ 1 145.076 -1.79
147.0918 C9H11N2+ 1 147.0917 0.86
159.0547 C9H7N2O+ 1 159.0553 -3.4
160.0631 C9H8N2O+ 1 160.0631 -0.31
161.0707 C9H9N2O+ 1 161.0709 -1.43
182.0714 C11H8N3+ 1 182.0713 0.54
183.0789 C11H9N3+ 1 183.0791 -0.87
184.0874 C11H10N3+ 2 184.0869 2.46
197.0819 C11H9N4+ 1 197.0822 -1.5
198.0897 C11H10N4+ 1 198.09 -1.72
210.0659 C12H8N3O+ 1 210.0662 -1.16
212.0817 C12H10N3O+ 1 212.0818 -0.57
223.0983 C13H11N4+ 2 223.0978 2.3
225.0769 C12H9N4O+ 1 225.0771 -0.78
226.0848 C12H10N4O+ 1 226.0849 -0.5
227.0925 C12H11N4O+ 1 227.0927 -0.89
237.0771 C13H9N4O+ 1 237.0771 0.02
238.0844 C13H10N4O+ 1 238.0849 -2.28
239.093 C13H11N4O+ 1 239.0927 1.19
239.1288 C14H15N4+ 1 239.1291 -1.27
249.1128 C15H13N4+ 1 249.1135 -2.52
250.0969 C15H12N3O+ 1 250.0975 -2.47
251.0919 C14H11N4O+ 1 251.0927 -3.29
252.1011 C14H12N4O+ 1 252.1006 1.94
267.124 C15H15N4O+ 1 267.124 -0.16
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
53.0386 2703637.5 14
80.0494 34123184 186
107.0603 43478320 238
108.0684 6676860.5 36
109.0757 2306617.8 12
121.0393 3253785.5 17
124.0633 2465447.2 13
125.0707 3929646 21
131.0601 3706571.8 20
133.0761 2880785 15
143.0601 3347609.8 18
144.0684 8453448 46
145.0758 3314211 18
147.0918 2847449.8 15
159.0547 4079804 22
160.0631 9901294 54
161.0707 16625032 91
182.0714 2289148 12
183.0789 3914038.8 21
184.0874 12955140 70
197.0819 2979255.5 16
198.0897 17536436 96
210.0659 5309412.5 29
212.0817 3471264.5 19
223.0983 3477167.5 19
225.0769 9396419 51
226.0848 182322496 999
227.0925 60177908 329
237.0771 9737430 53
238.0844 3391899.8 18
239.093 6429675 35
239.1288 9540737 52
249.1128 12668485 69
250.0969 4825917.5 26
251.0919 8925197 48
252.1011 11119601 60
267.124 125126432 685
//
