ACCESSION: MSBNK-Eawag-EQ01153853
RECORD_TITLE: 12-Hydroxynevirapine; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0390000000-9f101bf51df8b2852452
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.0567 C10H6N3- 1 168.0567 -0.16
  174.0674 C9H8N3O- 1 174.0673 0.59
  195.0676 C11H7N4- 1 195.0676 0.06
  210.0546 C11H6N4O- 1 210.0547 -0.35
  211.0621 C11H7N4O- 1 211.0625 -2.14
  222.0546 C12H6N4O- 1 222.0547 -0.55
  251.0938 C14H11N4O- 1 251.0938 -0.09
  279.0883 C15H11N4O2- 1 279.0887 -1.72
  281.1043 C15H13N4O2- 1 281.1044 -0.39
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  168.0567 4529194.5 311
  174.0674 210377.5 14
  195.0676 2181873.8 150
  210.0546 1755512.6 120
  211.0621 54555.2 3
  222.0546 80672.9 5
  251.0938 14525834 999
  279.0883 332260.7 22
  281.1043 595659.6 40
//