ACCESSION: MSBNK-Eawag-EQ00371203
RECORD_TITLE: 8-Hydroxymirtazapine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-03k9-3090000000-a19200400ac3ec5d8d66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.38
  70.0651 C4H8N+ 1 70.0651 -0.82
  72.0807 C4H10N+ 1 72.0808 -0.57
  144.0811 C10H10N+ 1 144.0808 2.4
  211.0866 C13H11N2O+ 1 211.0866 0.14
  225.1025 C14H13N2O+ 1 225.1022 1.16
  239.118 C15H15N2O+ 1 239.1179 0.4
  251.1177 C16H15N2O+ 1 251.1179 -0.82
  280.1443 C17H18N3O+ 1 280.1444 -0.61
  282.1601 C17H20N3O+ 1 282.1601 0.07
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  58.0651 1090195.6 15
  70.0651 2241647.2 32
  72.0807 49914596 712
  144.0811 478963.8 6
  211.0866 69938160 999
  225.1025 12428322 177
  239.118 4851988.5 69
  251.1177 6190234 88
  280.1443 2401343.5 34
  282.1601 30705904 438
//