ACCESSION: MSBNK-Eawag-EQ01153805
RECORD_TITLE: 12-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 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 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 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$SPLASH: splash10-00dj-0790000000-f1346a2025a7900aea52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.0337 C5H4N+ 1 78.0338 -1.01
79.0418 C5H5N+ 1 79.0417 2.24
93.0447 C5H5N2+ 1 93.0447 0.05
96.0446 C5H6NO+ 1 96.0444 1.67
105.0448 C6H5N2+ 1 105.0447 0.47
116.0494 C8H6N+ 1 116.0495 -0.68
118.065 C8H8N+ 1 118.0651 -1.4
121.0397 C6H5N2O+ 1 121.0396 0.31
131.0242 C7H3N2O+ 1 131.024 1.93
133.0759 C8H9N2+ 1 133.076 -0.76
143.061 C9H7N2+ 1 143.0604 4.13
145.076 C9H9N2+ 1 145.076 0.1
161.0712 C9H9N2O+ 1 161.0709 1.88
168.0561 C10H6N3+ 1 168.0556 2.59
169.0632 C10H7N3+ 1 169.0634 -1.29
170.0716 C10H8N3+ 1 170.0713 1.96
182.0713 C11H8N3+ 1 182.0713 0.29
183.0795 C11H9N3+ 2 183.0791 2.38
196.0742 C11H8N4+ 1 196.0743 -0.82
197.0594 C13H9O2+ 1 197.0597 -1.32
197.0813 C11H9N4+ 1 197.0822 -4.29
198.0668 C11H8N3O+ 2 198.0662 3.32
209.082 C12H9N4+ 1 209.0822 -0.62
223.062 C12H7N4O+ 2 223.0614 2.34
223.11 C14H13N3+ 1 223.1104 -1.82
225.0773 C12H9N4O+ 2 225.0771 1.12
235.0986 C14H11N4+ 1 235.0978 3.34
237.0793 C15H11NO2+ 1 237.0784 3.5
237.1134 C14H13N4+ 1 237.1135 -0.27
238.0983 C14H12N3O+ 1 238.0975 3.22
248.0821 C15H10N3O+ 1 248.0818 0.86
250.0854 C14H10N4O+ 1 250.0849 1.99
265.1084 C15H13N4O+ 1 265.1084 0.04
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
78.0337 1864378.6 69
79.0418 749097.7 27
93.0447 594283.7 22
96.0446 430196.8 16
105.0448 868683.5 32
116.0494 450805.1 16
118.065 863328.4 32
121.0397 1642590.2 61
131.0242 760306 28
133.0759 1558983.4 58
143.061 573071.8 21
145.076 855382.9 31
161.0712 2314281.5 86
168.0561 1244706.5 46
169.0632 1894946.6 70
170.0716 1477791 55
182.0713 12083711 451
183.0795 2470165 92
196.0742 26754260 999
197.0594 933725.4 34
197.0813 5232901.5 195
198.0668 1463344.5 54
209.082 670086.3 25
223.062 17388656 649
223.11 21697460 810
225.0773 2806968 104
235.0986 1452627.6 54
237.0793 1072860.9 40
237.1134 10792886 403
238.0983 659719.1 24
248.0821 595797.4 22
250.0854 3749195.2 139
265.1084 14043738 524
//
