ACCESSION: MSBNK-Eawag-EQ01153903
RECORD_TITLE: 2-Hydroxynevirapine; 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 11539
CH$NAME: 2-Hydroxynevirapine
CH$NAME: 2-Hydroxy Nevirapine
CH$NAME: 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaene-5,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14N4O2
CH$EXACT_MASS: 282.1116757
CH$SMILES: CC1=CC(=O)NC2=C1NC(=O)C3=C(N2C4CC4)N=CC=C3
CH$IUPAC: InChI=1S/C15H14N4O2/c1-8-7-11(20)17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9H,4-5H2,1H3,(H,17,20)(H,18,21)
CH$LINK: CHEBI
174695
CH$LINK: PUBCHEM
CID:10850461
CH$LINK: INCHIKEY
LFZSOJABLBVGRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9025755
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.847 min
MS$FOCUSED_ION: BASE_PEAK 283.1187
MS$FOCUSED_ION: PRECURSOR_M/Z 283.119
MS$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: splash10-01q9-0590000000-1766a1ebb98136cc614a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 0.38
95.0604 C5H7N2+ 1 95.0604 0.24
108.0807 C7H10N+ 1 108.0808 -0.86
121.0397 C6H5N2O+ 1 121.0396 0.5
123.0552 C6H7N2O+ 1 123.0553 -0.52
124.0631 C6H8N2O+ 1 124.0631 -0.31
133.0764 C8H9N2+ 1 133.076 3.14
160.0632 C9H8N2O+ 1 160.0631 0.55
161.0709 C9H9N2O+ 1 161.0709 -0.1
198.0659 C11H8N3O+ 1 198.0662 -1.69
214.0848 C11H10N4O+ 1 214.0849 -0.75
215.093 C11H11N4O+ 2 215.0927 1.24
227.0683 C12H9N3O2+ 1 227.0689 -2.68
227.0934 C14H13NO2+ 2 227.0941 -2.91
228.0766 C12H10N3O2+ 1 228.0768 -0.72
242.0799 C12H10N4O2+ 1 242.0798 0.37
255.1241 C14H15N4O+ 1 255.124 0.16
265.1092 C15H13N4O+ 1 265.1084 3.15
266.0921 C15H12N3O2+ 1 266.0924 -1.24
268.0967 C14H12N4O2+ 1 268.0955 4.38
283.119 C15H15N4O2+ 1 283.119 0.07
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
68.0495 176541.3 8
95.0604 1128498.1 51
108.0807 155587.8 7
121.0397 167181.8 7
123.0552 1679221.4 76
124.0631 1147733.6 52
133.0764 173824.3 7
160.0632 366520.7 16
161.0709 14852922 680
198.0659 453859 20
214.0848 2076854.2 95
215.093 177801.3 8
227.0683 240626.6 11
227.0934 371258.6 17
228.0766 163568.8 7
242.0799 7025940 321
255.1241 751250.4 34
265.1092 403760.4 18
266.0921 192312.8 8
268.0967 161568 7
283.119 21804164 999
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