ACCESSION: MSBNK-Eawag-EQ01153906
RECORD_TITLE: 2-Hydroxynevirapine; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-03xs-6910000000-d428558a6fa5c8ae6ccb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.45
68.0495 C4H6N+ 1 68.0495 -0.07
78.0339 C5H4N+ 1 78.0338 0.75
79.0417 C5H5N+ 1 79.0417 0.21
79.0541 C6H7+ 1 79.0542 -1.27
80.0496 C5H6N+ 1 80.0495 1.59
81.045 C4H5N2+ 1 81.0447 3.44
91.0539 C7H7+ 1 91.0542 -3.4
93.0447 C5H5N2+ 1 93.0447 0.13
94.0288 C5H4NO+ 1 94.0287 0.62
94.0525 C5H6N2+ 1 94.0525 -0.17
95.0604 C5H7N2+ 1 95.0604 0.24
96.0444 C5H6NO+ 1 96.0444 0.08
96.0684 C5H8N2+ 1 96.0682 2.56
105.0448 C6H5N2+ 1 105.0447 0.76
106.0287 C6H4NO+ 1 106.0287 0.04
106.0654 C7H8N+ 1 106.0651 2.47
108.0808 C7H10N+ 1 108.0808 0.06
116.0497 C8H6N+ 1 116.0495 2.21
117.0578 C8H7N+ 1 117.0573 4.3
118.0529 C7H6N2+ 1 118.0525 2.95
118.0653 C8H8N+ 1 118.0651 1.7
119.0482 C6H5N3+ 1 119.0478 3.42
119.0604 C7H7N2+ 1 119.0604 0.26
120.0557 C6H6N3+ 1 120.0556 0.56
121.0395 C6H5N2O+ 1 121.0396 -1.02
123.0551 C6H7N2O+ 1 123.0553 -1.58
124.0397 C6H6NO2+ 1 124.0393 3.18
124.0626 C6H8N2O+ 1 124.0631 -3.88
131.0604 C8H7N2+ 1 131.0604 0.35
132.0684 C8H8N2+ 1 132.0682 1.75
133.0399 C7H5N2O+ 1 133.0396 1.94
133.0761 C8H9N2+ 1 133.076 0.27
134.0603 C8H8NO+ 1 134.06 2.15
143.0607 C9H7N2+ 1 143.0604 2.21
145.0762 C9H9N2+ 1 145.076 1.47
146.0478 C8H6N2O+ 1 146.0475 2.47
147.0558 C8H7N2O+ 1 147.0553 3.2
148.051 C7H6N3O+ 1 148.0505 3
155.0611 C10H7N2+ 1 155.0604 4.66
159.0551 C9H7N2O+ 1 159.0553 -1
161.0709 C9H9N2O+ 1 161.0709 -0.29
169.0631 C10H7N3+ 1 169.0634 -2.1
171.0675 C11H9NO+ 1 171.0679 -2.04
185.0596 C12H9O2+ 1 185.0597 -0.62
185.0819 C10H9N4+ 1 185.0822 -1.23
186.0906 C10H10N4+ 2 186.09 2.97
198.0663 C11H8N3O+ 1 198.0662 0.31
213.0773 C11H9N4O+ 1 213.0771 0.89
214.085 C11H10N4O+ 1 214.0849 0.32
224.0819 C13H10N3O+ 1 224.0818 0.35
239.0928 C13H11N4O+ 1 239.0927 0.17
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
51.023 163386.9 43
68.0495 3783993.2 999
78.0339 1759325.4 464
79.0417 1105990.2 291
79.0541 152456.1 40
80.0496 251933.1 66
81.045 97385.4 25
91.0539 480726.4 126
93.0447 998095.9 263
94.0288 241104.7 63
94.0525 233767.6 61
95.0604 2404112 634
96.0444 833150.8 219
96.0684 363862.2 96
105.0448 343579.4 90
106.0287 262918.6 69
106.0654 125002.3 33
108.0808 141103.9 37
116.0497 223057.8 58
117.0578 393603.7 103
118.0529 226320.5 59
118.0653 265264.7 70
119.0482 442944.2 116
119.0604 243001.6 64
120.0557 908934 239
121.0395 1075962.8 284
123.0551 225813.3 59
124.0397 172648.3 45
124.0626 523948.3 138
131.0604 1169703 308
132.0684 271425 71
133.0399 105392.8 27
133.0761 1711207.2 451
134.0603 150619.8 39
143.0607 222313.4 58
145.0762 153619.8 40
146.0478 91190.5 24
147.0558 169478.2 44
148.051 253551.8 66
155.0611 237042.4 62
159.0551 921259.7 243
161.0709 3109212.5 820
169.0631 191600.1 50
171.0675 463981.6 122
185.0596 249986.7 65
185.0819 1792082.5 473
186.0906 422008.3 111
198.0663 1889030.9 498
213.0773 1728726.6 456
214.085 2075823.4 548
224.0819 231692.1 61
239.0928 213674.5 56
//
