ACCESSION: MSBNK-Eawag-EQ01153904
RECORD_TITLE: 2-Hydroxynevirapine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-03di-2970000000-07848e54c8e2c1a4149d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 -0.07
80.0494 C5H6N+ 1 80.0495 -0.88
91.0541 C7H7+ 1 91.0542 -1.56
95.0604 C5H7N2+ 1 95.0604 0.16
96.0442 C5H6NO+ 1 96.0444 -1.59
96.0681 C5H8N2+ 1 96.0682 -0.85
108.0808 C7H10N+ 1 108.0808 -0.22
118.0652 C8H8N+ 1 118.0651 0.73
120.0552 C6H6N3+ 1 120.0556 -3.13
121.0393 C6H5N2O+ 1 121.0396 -2.47
123.0553 C6H7N2O+ 1 123.0553 0.35
124.0632 C6H8N2O+ 1 124.0631 0.3
131.0603 C8H7N2+ 1 131.0604 -0.58
133.0762 C8H9N2+ 1 133.076 0.96
148.0507 C7H6N3O+ 1 148.0505 1.05
159.0555 C9H7N2O+ 1 159.0553 1.3
160.0632 C9H8N2O+ 1 160.0631 0.36
161.071 C9H9N2O+ 1 161.0709 0.08
185.0591 C12H9O2+ 2 185.0597 -3.26
185.0819 C10H9N4+ 1 185.0822 -1.56
186.0902 C10H10N4+ 1 186.09 1.25
188.0817 C10H10N3O+ 1 188.0818 -0.74
198.0661 C11H8N3O+ 1 198.0662 -0.23
200.0824 C11H10N3O+ 2 200.0818 2.69
213.0777 C11H9N4O+ 2 213.0771 2.75
214.085 C11H10N4O+ 1 214.0849 0.25
215.0927 C11H11N4O+ 1 215.0927 -0.18
223.074 C13H9N3O+ 1 223.074 0.07
225.0779 C12H9N4O+ 2 225.0771 3.69
227.0685 C12H9N3O2+ 1 227.0689 -1.74
227.0934 C14H13NO2+ 2 227.0941 -2.84
237.1135 C14H13N4+ 1 237.1135 0.18
238.0983 C14H12N3O+ 1 238.0975 3.42
240.1005 C13H12N4O+ 1 240.1006 -0.45
242.08 C12H10N4O2+ 1 242.0798 0.68
255.1242 C14H15N4O+ 1 255.124 0.58
265.1085 C15H13N4O+ 1 265.1084 0.27
283.1192 C15H15N4O2+ 1 283.119 1.04
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
68.0495 1115870.4 88
80.0494 125707.1 10
91.0541 121516.9 9
95.0604 3239170.2 257
96.0442 291207.2 23
96.0681 165829.6 13
108.0808 375025.7 29
118.0652 156170.1 12
120.0552 204867.6 16
121.0393 460982.6 36
123.0553 1535728.9 122
124.0632 1967769.4 156
131.0603 369183.5 29
133.0762 881431.7 70
148.0507 202320.2 16
159.0555 228844.7 18
160.0632 670325 53
161.071 12542980 999
185.0591 128988.1 10
185.0819 188559.2 15
186.0902 267249.4 21
188.0817 97411.9 7
198.0661 1187099 94
200.0824 175946 14
213.0777 889141.8 70
214.085 7179652.5 571
215.0927 296005.4 23
223.074 114480.7 9
225.0779 135172.4 10
227.0685 135742.5 10
227.0934 488669.2 38
237.1135 229973.3 18
238.0983 332205.4 26
240.1005 355567.2 28
242.08 4506107 358
255.1242 514019.1 40
265.1085 203224.8 16
283.1192 2809364 223
//
