ACCESSION: MSBNK-Eawag-EQ00371204
RECORD_TITLE: 8-Hydroxymirtazapine; 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 3712
CH$NAME: 8-Hydroxymirtazapine
CH$NAME: 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-17-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19N3O
CH$EXACT_MASS: 281.1528122
CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=CC(=CN=C42)O
CH$IUPAC: InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3
CH$LINK: PUBCHEM
CID:11500131
CH$LINK: INCHIKEY
DAWYIZBOUQIVNX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9674933
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-309
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.696 min
MS$FOCUSED_ION: BASE_PEAK 282.1597
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1601
MS$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: splash10-03di-3090000000-7dfb777708d7eb9a3390
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.58
70.0652 C4H8N+ 1 70.0651 0.82
72.0807 C4H10N+ 1 72.0808 -0.36
91.0542 C7H7+ 1 91.0542 -0.81
108.0443 C6H6NO+ 1 108.0444 -0.71
115.0543 C9H7+ 1 115.0542 0.72
117.0697 C9H9+ 1 117.0699 -1.59
123.0551 C6H7N2O+ 1 123.0553 -1.33
144.0809 C10H10N+ 1 144.0808 0.92
149.071 C8H9N2O+ 1 149.0709 0.73
166.0654 C12H8N+ 1 166.0651 1.46
170.0966 C12H12N+ 1 170.0964 1.3
196.0759 C13H10NO+ 1 196.0757 0.89
198.0911 C13H12NO+ 1 198.0913 -1.1
211.0866 C13H11N2O+ 1 211.0866 0.28
223.0872 C14H11N2O+ 1 223.0866 2.65
225.1024 C14H13N2O+ 1 225.1022 0.62
235.0868 C15H11N2O+ 1 235.0866 1.08
239.118 C15H15N2O+ 1 239.1179 0.53
251.118 C16H15N2O+ 1 251.1179 0.51
253.1346 C16H17N2O+ 1 253.1335 4.33
280.1456 C17H18N3O+ 1 280.1444 4.18
282.1604 C17H20N3O+ 1 282.1601 0.93
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
58.0651 2739471 32
70.0652 2857292.2 33
72.0807 32995240 390
91.0542 464998.9 5
108.0443 1343527 15
115.0543 1035452.9 12
117.0697 477151.2 5
123.0551 513216.3 6
144.0809 1184027.4 14
149.071 1144040.2 13
166.0654 1113695 13
170.0966 347498.5 4
196.0759 1241215.5 14
198.0911 711006.6 8
211.0866 84337632 999
223.0872 665356.2 7
225.1024 12790172 151
235.0868 770983.6 9
239.118 3064403.8 36
251.118 4594217.5 54
253.1346 378123.5 4
280.1456 1291724.1 15
282.1604 2289797 27
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