ACCESSION: MSBNK-Eawag-EQ01153856
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 50-308
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$SPLASH: splash10-014i-0900000000-8cb128532c23aaf0b52d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0457 C4H5N2- 1 81.0458 -1.83
91.03 C5H3N2- 1 91.0302 -1.34
93.0459 C5H5N2- 1 93.0458 0.45
118.041 C6H4N3- 1 118.0411 -0.44
131.0495 C7H5N3- 1 131.0489 4.63
133.028 C6H3N3O- 1 133.0282 -1.41
141.0455 C9H5N2- 1 141.0458 -2.36
142.0412 C8H4N3- 1 142.0411 0.92
143.036 C7H3N4- 1 143.0363 -2.57
146.0362 C7H4N3O- 1 146.036 1.66
168.0566 C10H6N3- 1 168.0567 -0.43
174.0671 C9H8N3O- 1 174.0673 -0.99
182.0597 C10H6N4- 1 182.0598 -0.32
183.0673 C10H7N4- 1 183.0676 -1.97
195.0674 C11H7N4- 1 195.0676 -1.11
196.0518 C11H6N3O- 1 196.0516 0.8
209.0464 C11H5N4O- 1 209.0469 -2.33
210.0539 C11H6N4O- 1 210.0547 -3.91
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
81.0457 48763.6 12
91.03 84383.5 20
93.0459 79738.8 19
118.041 506822.5 125
131.0495 28729.3 7
133.028 333836 82
141.0455 52157.7 12
142.0412 134407.3 33
143.036 34889.8 8
146.0362 120262.5 29
168.0566 4042677 999
174.0671 359014.4 88
182.0597 68654 16
183.0673 155157.5 38
195.0674 221872.5 54
196.0518 109721.3 27
209.0464 324448.8 80
210.0539 122005.6 30
//
