ACCESSION: MSBNK-Eawag-EQ01153803
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$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$SPLASH: splash10-014i-0090000000-c11f5aa9b8c30e4290e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  196.0745 C11H8N4+ 1 196.0743 0.89
  223.0628 C14H9NO2+ 1 223.0628 0.15
  223.1102 C14H13N3+ 1 223.1104 -0.79
  224.0697 C12H8N4O+ 2 224.0693 1.93
  237.1134 C14H13N4+ 1 237.1135 -0.4
  242.08 C12H10N4O2+ 1 242.0798 0.62
  250.0852 C14H10N4O+ 1 250.0849 1.2
  265.1083 C15H13N4O+ 1 265.1084 -0.19
  283.1188 C15H15N4O2+ 1 283.119 -0.36
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  196.0745 1706902.2 9
  223.0628 3400152.8 19
  223.1102 8313683 47
  224.0697 1959496.6 11
  237.1134 7380357.5 42
  242.08 1314518 7
  250.0852 6448531 37
  265.1083 173565808 999
  283.1188 23148750 133
//