ACCESSION: MSBNK-Eawag-EQ01153804
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 50-310
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$SPLASH: splash10-014i-0190000000-fef0f01bb3768ccd872a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.076 C8H9N2+ 1 133.076 -0.3
161.0708 C9H9N2O+ 1 161.0709 -1.05
182.0711 C11H8N3+ 1 182.0713 -0.8
195.0664 C11H7N4+ 1 195.0665 -0.52
196.0742 C11H8N4+ 1 196.0743 -0.82
197.0593 C13H9O2+ 2 197.0597 -1.94
197.0822 C11H9N4+ 1 197.0822 -0.11
198.0661 C11H8N3O+ 1 198.0662 -0.61
213.0779 C13H11NO2+ 2 213.0784 -2.48
220.0863 C14H10N3+ 1 220.0869 -2.91
223.1103 C14H13N3+ 1 223.1104 -0.66
224.0691 C12H8N4O+ 1 224.0693 -0.73
225.0777 C12H9N4O+ 2 225.0771 2.67
237.0789 C15H11NO2+ 1 237.0784 1.89
237.1132 C14H13N4+ 1 237.1135 -0.98
238.0969 C14H12N3O+ 1 238.0975 -2.42
250.0853 C14H10N4O+ 1 250.0849 1.75
263.0934 C15H11N4O+ 1 263.0927 2.57
264.1009 C15H12N4O+ 1 264.1006 1.36
265.1085 C15H13N4O+ 1 265.1084 0.27
283.1192 C15H15N4O2+ 1 283.119 0.82
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
133.076 869583.9 12
161.0708 1917368.2 27
182.0711 2448177 35
195.0664 733707.8 10
196.0742 12138098 176
197.0593 598280.7 8
197.0822 1438905.4 20
198.0661 774063.7 11
213.0779 859746.2 12
220.0863 377185.3 5
223.1103 26923386 392
224.0691 4685044 68
225.0777 1687771.4 24
237.0789 1645038.2 23
237.1132 16799940 244
238.0969 879827.9 12
250.0853 6590660 96
263.0934 528509.3 7
264.1009 915485.9 13
265.1085 68561136 999
283.1192 1454957 21
//
