ACCESSION: MSBNK-Eawag-EQ01153908
RECORD_TITLE: 2-Hydroxynevirapine; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-00or-9300000000-54bf5078525c07664ba2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.28
51.0229 C4H3+ 1 51.0229 -0.72
52.0183 C3H2N+ 1 52.0182 2.2
52.0307 C4H4+ 1 52.0308 -0.5
53.0386 C4H5+ 1 53.0386 -0.35
54.0338 C3H4N+ 1 54.0338 -0.73
63.023 C5H3+ 1 63.0229 1.68
64.0182 C4H2N+ 1 64.0182 -0.26
65.0385 C5H5+ 1 65.0386 -0.92
66.0338 C4H4N+ 1 66.0338 -0.56
67.0415 C4H5N+ 1 67.0417 -2.75
68.0495 C4H6N+ 1 68.0495 0.04
76.0182 C5H2N+ 1 76.0182 0.05
77.0387 C6H5+ 1 77.0386 1.46
78.0338 C5H4N+ 1 78.0338 -0.72
79.0417 C5H5N+ 1 79.0417 0.21
80.0496 C5H6N+ 1 80.0495 1.02
81.0448 C4H5N2+ 1 81.0447 0.89
89.0386 C7H5+ 1 89.0386 -0.2
90.0339 C6H4N+ 1 90.0338 1.13
90.0466 C7H6+ 1 90.0464 1.78
91.0416 C6H5N+ 1 91.0417 -0.1
91.0541 C7H7+ 1 91.0542 -1.06
92.037 C5H4N2+ 1 92.0369 1.44
92.0493 C6H6N+ 1 92.0495 -2.4
93.0447 C5H5N2+ 1 93.0447 -0.36
94.0288 C5H4NO+ 1 94.0287 0.78
95.0604 C5H7N2+ 1 95.0604 -0.16
96.0444 C5H6NO+ 1 96.0444 0.08
103.0289 C6H3N2+ 1 103.0291 -2.15
104.0368 C6H4N2+ 1 104.0369 -0.86
104.0496 C7H6N+ 1 104.0495 1.09
105.0448 C6H5N2+ 1 105.0447 0.62
116.0493 C8H6N+ 1 116.0495 -1.4
117.045 C7H5N2+ 1 117.0447 1.98
117.0575 C8H7N+ 1 117.0573 1.5
118.0526 C7H6N2+ 1 118.0525 0.04
119.048 C6H5N3+ 1 119.0478 2.01
119.0603 C7H7N2+ 1 119.0604 -0.57
120.0557 C6H6N3+ 1 120.0556 0.75
121.0396 C6H5N2O+ 1 121.0396 -0.07
129.0449 C8H5N2+ 1 129.0447 1.49
131.0605 C8H7N2+ 1 131.0604 1.28
133.0761 C8H9N2+ 1 133.076 0.84
142.0526 C9H6N2+ 1 142.0525 0.49
143.0607 C9H7N2+ 1 143.0604 2.42
144.0555 C8H6N3+ 1 144.0556 -1.16
158.0714 C9H8N3+ 1 158.0713 0.97
159.0553 C9H7N2O+ 1 159.0553 0.34
170.0719 C10H8N3+ 2 170.0713 3.75
171.0682 C11H9NO+ 1 171.0679 1.98
185.082 C10H9N4+ 1 185.0822 -0.9
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
50.0151 276273.1 63
51.0229 2060212.9 475
52.0183 249961 57
52.0307 403250.7 93
53.0386 198683.1 45
54.0338 104104.4 24
63.023 222213.1 51
64.0182 84829.5 19
65.0385 426369.9 98
66.0338 752358.3 173
67.0415 374367.3 86
68.0495 2581540.8 596
76.0182 315515.6 72
77.0387 334606.2 77
78.0338 4326857.5 999
79.0417 1456102.9 336
80.0496 261434.2 60
81.0448 126658.2 29
89.0386 561562 129
90.0339 289986.6 66
90.0466 148581.1 34
91.0416 132801.3 30
91.0541 246814.5 56
92.037 899266.6 207
92.0493 168817.4 38
93.0447 1684622.6 388
94.0288 128416.3 29
95.0604 508064.6 117
96.0444 1222624.8 282
103.0289 474211.5 109
104.0368 133608.5 30
104.0496 452592.8 104
105.0448 406429.4 93
116.0493 379944.7 87
117.045 280121.7 64
117.0575 410001.5 94
118.0526 342377 79
119.048 368746.8 85
119.0603 228125.6 52
120.0557 252905.2 58
121.0396 481178.8 111
129.0449 181476.8 41
131.0605 843018.9 194
133.0761 318611.4 73
142.0526 182460 42
143.0607 259744.8 59
144.0555 268959.2 62
158.0714 238881.4 55
159.0553 87960 20
170.0719 151213.3 34
171.0682 134799.7 31
185.082 389772.9 89
//
