ACCESSION: MSBNK-Eawag-EQ01153854
RECORD_TITLE: 12-Hydroxynevirapine; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014i-0940000000-2c59dc51bb41b43f529b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0459 C4H5N2- 1 81.0458 1.27
  118.0409 C6H4N3- 1 118.0411 -1.86
  168.0567 C10H6N3- 1 168.0567 -0.25
  174.0673 C9H8N3O- 1 174.0673 0.06
  182.06 C10H6N4- 1 182.0598 0.94
  183.0674 C10H7N4- 1 183.0676 -1.3
  195.0676 C11H7N4- 1 195.0676 -0.33
  196.0507 C11H6N3O- 1 196.0516 -4.88
  209.0464 C11H5N4O- 1 209.0469 -2.41
  210.0546 C11H6N4O- 1 210.0547 -0.64
  211.0626 C11H7N4O- 1 211.0625 0.53
  223.0983 C13H11N4- 1 223.0989 -2.9
  224.0827 C13H10N3O- 1 224.0829 -1.15
  251.0938 C14H11N4O- 1 251.0938 -0.21
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  81.0459 42924.2 6
  118.0409 54375.2 7
  168.0567 6841833 999
  174.0673 709561.9 103
  182.06 126727.7 18
  183.0674 171276.8 25
  195.0676 2675627.5 390
  196.0507 131291.1 19
  209.0464 185486.5 27
  210.0546 2123726.8 310
  211.0626 109743.9 16
  223.0983 53182.2 7
  224.0827 33961.2 4
  251.0938 2844190.5 415
//