ACCESSION: MSBNK-Eawag-EQ00371205
RECORD_TITLE: 8-Hydroxymirtazapine; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-3290000000-a01e0478c35fd9137559
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.3
58.0651 C3H8N+ 1 58.0651 -0.97
68.0132 C3H2NO+ 1 68.0131 1.51
70.0651 C4H8N+ 1 70.0651 0.27
72.0807 C4H10N+ 1 72.0808 -0.57
80.0492 C5H6N+ 1 80.0495 -3.36
91.0545 C7H7+ 1 91.0542 3.55
105.0451 C6H5N2+ 1 105.0447 3.38
105.0697 C8H9+ 1 105.0699 -1.83
108.0444 C6H6NO+ 1 108.0444 -0.14
115.0541 C9H7+ 1 115.0542 -0.67
116.0491 C8H6N+ 1 116.0495 -2.92
129.0697 C10H9+ 1 129.0699 -1.27
130.0647 C9H8N+ 1 130.0651 -2.98
131.0729 C9H9N+ 1 131.073 -0.49
141.0696 C11H9+ 1 141.0699 -2.04
144.0808 C10H10N+ 1 144.0808 0.5
147.0555 C8H7N2O+ 1 147.0553 1.43
149.0706 C8H9N2O+ 1 149.0709 -2.34
156.0806 C11H10N+ 1 156.0808 -1.44
166.0652 C12H8N+ 1 166.0651 0.63
167.0731 C12H9N+ 1 167.073 1.01
182.0839 C12H10N2+ 1 182.0838 0.27
183.0916 C12H11N2+ 1 183.0917 -0.3
194.0843 C13H10N2+ 1 194.0838 2.34
195.0685 C13H9NO+ 1 195.0679 3.39
196.0761 C13H10NO+ 1 196.0757 1.9
198.0913 C13H12NO+ 1 198.0913 -0.25
208.0752 C14H10NO+ 1 208.0757 -2.24
210.0785 C13H10N2O+ 1 210.0788 -1.1
211.0866 C13H11N2O+ 1 211.0866 0.06
223.0859 C14H11N2O+ 1 223.0866 -3.09
225.1025 C14H13N2O+ 1 225.1022 1.29
239.1175 C15H15N2O+ 1 239.1179 -1.58
251.1179 C16H15N2O+ 1 251.1179 0.09
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0386 483350.5 7
58.0651 3431783 54
68.0132 1495851.4 23
70.0651 2390290 37
72.0807 20343080 320
80.0492 753539.2 11
91.0545 706441.5 11
105.0451 406041.3 6
105.0697 999799.1 15
108.0444 2044313.2 32
115.0541 1788572.8 28
116.0491 505805.6 7
129.0697 529822.4 8
130.0647 516055.4 8
131.0729 952698.4 15
141.0696 561105.8 8
144.0808 915584.6 14
147.0555 489820.6 7
149.0706 851068.7 13
156.0806 853951.9 13
166.0652 6060477.5 95
167.0731 669061.3 10
182.0839 905171.8 14
183.0916 1194885 18
194.0843 796396.2 12
195.0685 629487.5 9
196.0761 1896223.2 29
198.0913 1487597 23
208.0752 475494.1 7
210.0785 8366262.5 131
211.0866 63446564 999
223.0859 1365707.5 21
225.1025 6017075.5 94
239.1175 916661.1 14
251.1179 1310175.9 20
//
