ACCESSION: MSBNK-Eawag-EQ01153806
RECORD_TITLE: 12-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 11538
CH$NAME: 12-Hydroxynevirapine
CH$NAME: 2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14N4O2
CH$EXACT_MASS: 282.1116757
CH$SMILES: C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CO
CH$IUPAC: InChI=1S/C15H14N4O2/c20-8-9-5-7-17-14-12(9)18-15(21)11-2-1-6-16-13(11)19(14)10-3-4-10/h1-2,5-7,10,20H,3-4,8H2,(H,18,21)
CH$LINK: CHEBI
145206
CH$LINK: PUBCHEM
CID:453338
CH$LINK: INCHIKEY
SEBABOMFNCVZGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
399285
AC$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 4.006 min
MS$FOCUSED_ION: BASE_PEAK 283.1185
MS$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$SPLASH: splash10-00ea-1940000000-0fcedc6a2c5e4bd21179
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.79
68.0494 C4H6N+ 1 68.0495 -0.97
78.0338 C5H4N+ 1 78.0338 -0.13
79.0414 C5H5N+ 1 79.0417 -2.69
91.0543 C7H7+ 1 91.0542 0.28
93.0447 C5H5N2+ 1 93.0447 -0.36
96.0446 C5H6NO+ 1 96.0444 1.67
103.0291 C6H3N2+ 1 103.0291 0.44
105.0445 C6H5N2+ 1 105.0447 -2.07
116.0495 C8H6N+ 1 116.0495 0.11
117.0453 C7H5N2+ 1 117.0447 4.52
117.0572 C8H7N+ 1 117.0573 -1.18
118.0528 C7H6N2+ 1 118.0525 2.11
118.0654 C8H8N+ 1 118.0651 1.96
121.0398 C6H5N2O+ 1 121.0396 1.57
131.0241 C7H3N2O+ 1 131.024 0.88
133.0761 C8H9N2+ 1 133.076 0.84
141.0447 C9H5N2+ 1 141.0447 -0.38
143.0607 C9H7N2+ 1 143.0604 2.53
144.0559 C8H6N3+ 1 144.0556 2.23
145.0766 C9H9N2+ 1 145.076 3.89
155.0601 C10H7N2+ 1 155.0604 -2.04
161.0711 C9H9N2O+ 1 161.0709 1.03
168.0557 C10H6N3+ 1 168.0556 0.32
169.063 C10H7N3+ 1 169.0634 -2.38
182.0713 C11H8N3+ 1 182.0713 0.2
183.0788 C11H9N3+ 1 183.0791 -1.37
194.0723 C14H10O+ 1 194.0726 -1.73
196.074 C11H8N4+ 1 196.0743 -1.99
197.0598 C13H9O2+ 1 197.0597 0.31
197.0818 C11H9N4+ 1 197.0822 -1.97
198.066 C11H8N3O+ 1 198.0662 -0.77
207.0801 C13H9N3+ 2 207.0791 4.88
213.0779 C13H11NO2+ 2 213.0784 -2.62
220.0874 C14H10N3+ 1 220.0869 2.36
221.082 C13H9N4+ 1 221.0822 -0.8
222.0915 C15H12NO+ 1 222.0913 0.86
223.062 C12H7N4O+ 2 223.0614 2.54
223.1099 C14H13N3+ 1 223.1104 -2.43
224.07 C12H8N4O+ 2 224.0693 3.43
225.0767 C12H9N4O+ 1 225.0771 -1.87
235.0981 C14H11N4+ 1 235.0978 1
237.1136 C14H13N4+ 1 237.1135 0.37
250.0861 C14H10N4O+ 1 250.0849 4.68
265.1089 C15H13N4O+ 1 265.1084 1.88
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
51.0229 554050.8 26
68.0494 650239.5 30
78.0338 4832835.5 229
79.0414 472016.1 22
91.0543 466148.4 22
93.0447 1719507.5 81
96.0446 1105761.2 52
103.0291 2205788.8 104
105.0445 1766844.4 83
116.0495 1688270.5 80
117.0453 376189.9 17
117.0572 771236.5 36
118.0528 922461.9 43
118.0654 750285.9 35
121.0398 2272124.2 107
131.0241 1029786.6 48
133.0761 1340557.9 63
141.0447 741774.9 35
143.0607 1252224 59
144.0559 667326.7 31
145.0766 572635.9 27
155.0601 1857315.2 88
161.0711 1618820.2 76
168.0557 2952377 140
169.063 3493325.8 165
182.0713 17013746 807
183.0788 4124928.5 195
194.0723 1005166.3 47
196.074 21051268 999
197.0598 745526.6 35
197.0818 6940785 329
198.066 1221731.4 57
207.0801 573373.1 27
213.0779 1020657 48
220.0874 992137.1 47
221.082 8272090.5 392
222.0915 3435354.2 163
223.062 10268208 487
223.1099 7195393.5 341
224.07 712792.5 33
225.0767 1620460.5 76
235.0981 1416467.6 67
237.1136 1421075.1 67
250.0861 875187.4 41
265.1089 1265302.9 60
//
