ACCESSION: MSBNK-Eawag-EQ01153905
RECORD_TITLE: 2-Hydroxynevirapine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-4940000000-478b6e8a24677181a2f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0495 C4H6N+ 1 68.0495 -0.18
78.0337 C5H4N+ 1 78.0338 -1.5
79.0418 C5H5N+ 1 79.0417 1.27
80.0497 C5H6N+ 1 80.0495 2.26
91.0542 C7H7+ 1 91.0542 -0.64
93.0446 C5H5N2+ 1 93.0447 -0.93
94.0528 C5H6N2+ 1 94.0525 2.42
95.0604 C5H7N2+ 1 95.0604 -0.08
96.0446 C5H6NO+ 1 96.0444 1.83
96.0686 C5H8N2+ 1 96.0682 3.67
105.0448 C6H5N2+ 1 105.0447 0.84
106.0287 C6H4NO+ 1 106.0287 -0.25
106.0653 C7H8N+ 1 106.0651 1.32
108.081 C7H10N+ 1 108.0808 1.97
116.0497 C8H6N+ 1 116.0495 1.88
117.0574 C8H7N+ 1 117.0573 1.24
118.0657 C8H8N+ 1 118.0651 4.8
119.0606 C7H7N2+ 1 119.0604 1.73
120.0558 C6H6N3+ 1 120.0556 1.32
121.0396 C6H5N2O+ 1 121.0396 -0.39
123.0551 C6H7N2O+ 1 123.0553 -1.7
124.0631 C6H8N2O+ 1 124.0631 -0.44
131.0603 C8H7N2+ 1 131.0604 -0.58
132.0686 C8H8N2+ 1 132.0682 3.02
133.0761 C8H9N2+ 1 133.076 0.84
148.0508 C7H6N3O+ 1 148.0505 1.56
159.0556 C9H7N2O+ 1 159.0553 1.68
160.0632 C9H8N2O+ 1 160.0631 0.36
161.071 C9H9N2O+ 1 161.0709 0.18
170.0711 C10H8N3+ 1 170.0713 -1.27
171.0667 C9H7N4+ 1 171.0665 0.82
185.0822 C10H9N4+ 1 185.0822 0.42
186.0906 C10H10N4+ 2 186.09 3.46
198.0662 C11H8N3O+ 1 198.0662 0.16
213.0772 C11H9N4O+ 1 213.0771 0.46
214.0849 C11H10N4O+ 1 214.0849 0.18
215.0928 C11H11N4O+ 1 215.0927 0.11
223.0736 C13H9N3O+ 1 223.074 -1.71
224.0824 C13H10N3O+ 2 224.0818 2.39
225.0772 C12H9N4O+ 1 225.0771 0.37
227.0937 C14H13NO2+ 2 227.0941 -1.83
228.0769 C12H10N3O2+ 1 228.0768 0.69
238.0973 C14H12N3O+ 1 238.0975 -0.75
239.0924 C13H11N4O+ 1 239.0927 -1.62
240.1016 C13H12N4O+ 2 240.1006 4.44
242.0802 C12H10N4O2+ 1 242.0798 1.69
267.0869 C14H11N4O2+ 1 267.0877 -2.76
283.1197 C15H15N4O2+ 1 283.119 2.65
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
68.0495 2746668.8 411
78.0337 740128.7 110
79.0418 482730.8 72
80.0497 239834.8 35
91.0542 313939.8 47
93.0446 362206 54
94.0528 93127.9 13
95.0604 2799663.5 419
96.0446 470229 70
96.0686 451918.2 67
105.0448 304404.3 45
106.0287 234970.8 35
106.0653 159350.8 23
108.081 281271.9 42
116.0497 91097.9 13
117.0574 108802 16
118.0657 251831.6 37
119.0606 218256.9 32
120.0558 602205.9 90
121.0396 913484.9 136
123.0551 441592.6 66
124.0631 1226337.1 183
131.0603 665282.1 99
132.0686 231889 34
133.0761 1671840.4 250
148.0508 224014.5 33
159.0556 323078.1 48
160.0632 504340.6 75
161.071 6671078 999
170.0711 199829.5 29
171.0667 290156.6 43
185.0822 856264.9 128
186.0906 612295.5 91
198.0662 1939403.9 290
213.0772 1474659.5 220
214.0849 5766525 863
215.0928 201723.1 30
223.0736 143488.6 21
224.0824 191194.5 28
225.0772 223098 33
227.0937 201354.5 30
228.0769 235011.9 35
238.0973 145180.5 21
239.0924 158651.4 23
240.1016 169870.6 25
242.0802 748714.9 112
267.0869 477902.6 71
283.1197 194934.2 29
//
