ACCESSION: MSBNK-Eawag-EQ01149803
RECORD_TITLE: Nevirapine; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-014i-0090000000-82a8694d5a689d3f661f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
80.0495 C5H6N+ 1 80.0495 0.64
107.0604 C6H7N2+ 1 107.0604 -0.14
108.068 C6H8N2+ 1 108.0682 -1.75
124.063 C6H8N2O+ 1 124.0631 -0.8
125.0709 C6H9N2O+ 1 125.0709 -0.35
143.0599 C9H7N2+ 1 143.0604 -3.23
144.0679 C9H8N2+ 1 144.0682 -2.24
159.0548 C9H7N2O+ 1 159.0553 -2.82
160.0632 C9H8N2O+ 1 160.0631 0.64
161.0711 C9H9N2O+ 1 161.0709 1.13
184.0864 C11H10N3+ 1 184.0869 -3.09
210.0666 C12H8N3O+ 1 210.0662 1.74
210.0892 C12H10N4+ 1 210.09 -3.88
211.0973 C12H11N4+ 1 211.0978 -2.41
212.0824 C12H10N3O+ 1 212.0818 2.46
225.0778 C12H9N4O+ 1 225.0771 3.22
226.0849 C12H10N4O+ 1 226.0849 -0.03
227.0928 C12H11N4O+ 1 227.0927 0.39
238.0855 C13H10N4O+ 1 238.0849 2.34
239.0928 C13H11N4O+ 1 239.0927 0.3
239.1293 C14H15N4+ 1 239.1291 0.84
249.1136 C15H13N4+ 1 249.1135 0.36
250.0979 C15H12N3O+ 1 250.0975 1.67
252.1008 C14H12N4O+ 1 252.1006 0.91
267.1241 C15H15N4O+ 1 267.124 0.07
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
80.0495 7216328 14
107.0604 19917514 38
108.068 5482516.5 10
124.063 1796203.9 3
125.0709 2532148 4
143.0599 3565843.2 6
144.0679 6542227.5 12
159.0548 1775194.6 3
160.0632 5136812 9
161.0711 17599624 34
184.0864 2518057.5 4
210.0666 2323153.5 4
210.0892 2421093.8 4
211.0973 2479887.8 4
212.0824 2479142.5 4
225.0778 3748725 7
226.0849 143602752 279
227.0928 24823830 48
238.0855 2673338.8 5
239.0928 6670415.5 12
239.1293 9307507 18
249.1136 13737401 26
250.0979 4376200.5 8
252.1008 9838572 19
267.1241 514022016 999
//
