ACCESSION: MSBNK-Eawag-EQ01153857
RECORD_TITLE: 12-Hydroxynevirapine; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-308
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 3.996 min
MS$FOCUSED_ION: BASE_PEAK 281.1042
MS$FOCUSED_ION: PRECURSOR_M/Z 281.1044
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$SPLASH: splash10-014i-2900000000-09ee5a9f49322301a1d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.55
64.0194 C4H2N- 1 64.0193 1.34
65.0147 C3HN2- 1 65.0145 2.1
74.0036 C5N- 1 74.0036 0.04
89.0146 C5HN2- 1 89.0145 1.42
91.0302 C5H3N2- 1 91.0302 0.09
93.0457 C5H5N2- 1 93.0458 -1.44
118.0409 C6H4N3- 1 118.0411 -1.34
131.0484 C7H5N3- 1 131.0489 -3.75
133.0281 C6H3N3O- 1 133.0282 -0.26
141.0462 C9H5N2- 1 141.0458 2.4
142.0408 C8H4N3- 1 142.0411 -1.66
143.0365 C7H3N4- 1 143.0363 1.49
146.036 C7H4N3O- 1 146.036 0.4
166.0407 C10H4N3- 1 166.0411 -2.22
168.0567 C10H6N3- 1 168.0567 -0.16
209.0466 C11H5N4O- 1 209.0469 -1.46
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
50.0036 92817.6 74
64.0194 70230.5 56
65.0147 40404.8 32
74.0036 39926.4 31
89.0146 95107 75
91.0302 170580.1 136
93.0457 128321 102
118.0409 539832.8 431
131.0484 67434.8 53
133.0281 257112 205
141.0462 63405.4 50
142.0408 266113.2 212
143.0365 73603.9 58
146.036 38190.7 30
166.0407 152874.2 122
168.0567 1251201 999
209.0466 86627.7 69
//
