ACCESSION: MSBNK-Eawag-EQ01153855
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 50-308
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$SPLASH: splash10-014i-0910000000-f79c41af765e5b7e5095
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0459 C4H5N2- 1 81.0458 0.61
93.0459 C5H5N2- 1 93.0458 0.77
118.0409 C6H4N3- 1 118.0411 -1.86
133.0282 C6H3N3O- 1 133.0282 -0.04
146.0358 C7H4N3O- 1 146.036 -1.27
168.0567 C10H6N3- 1 168.0567 -0.34
174.0672 C9H8N3O- 1 174.0673 -0.73
182.06 C10H6N4- 1 182.0598 0.86
183.0676 C10H7N4- 1 183.0676 -0.05
195.0674 C11H7N4- 1 195.0676 -0.95
196.0513 C11H6N3O- 1 196.0516 -1.84
209.0463 C11H5N4O- 1 209.0469 -2.92
210.0544 C11H6N4O- 1 210.0547 -1.44
211.0621 C11H7N4O- 1 211.0625 -1.85
251.0941 C14H11N4O- 1 251.0938 1.24
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
81.0459 81447.9 13
93.0459 36598.5 6
118.0409 233110.6 38
133.0282 148733.6 24
146.0358 92792.2 15
168.0567 5982541 999
174.0672 854667.5 142
182.06 195739.6 32
183.0676 210582.4 35
195.0674 1176033.9 196
196.0513 151317.7 25
209.0463 449131.6 74
210.0544 805966.6 134
211.0621 117377.4 19
251.0941 265884.6 44
//
