ACCESSION: MSBNK-Eawag-EQ00371207
RECORD_TITLE: 8-Hydroxymirtazapine; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-02t9-5930000000-954a2644d78122918233
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.9
53.0386 C4H5+ 1 53.0386 0.29
56.0496 C3H6N+ 1 56.0495 2.2
57.0574 C3H7N+ 1 57.0573 2.02
58.0651 C3H8N+ 1 58.0651 -0.71
63.023 C5H3+ 1 63.0229 0.41
65.0387 C5H5+ 1 65.0386 2.01
68.0131 C3H2NO+ 1 68.0131 0.73
70.0652 C4H8N+ 1 70.0651 0.38
72.0807 C4H10N+ 1 72.0808 -0.57
77.0386 C6H5+ 1 77.0386 0.57
78.034 C5H4N+ 1 78.0338 2.12
80.0493 C5H6N+ 1 80.0495 -2.22
89.0387 C7H5+ 1 89.0386 1.51
91.0544 C7H7+ 1 91.0542 1.71
103.0543 C8H7+ 1 103.0542 0.24
105.0447 C6H5N2+ 1 105.0447 -0.69
105.0701 C8H9+ 1 105.0699 2.09
108.0446 C6H6NO+ 1 108.0444 1.69
115.0543 C9H7+ 1 115.0542 0.26
116.0496 C8H6N+ 1 116.0495 1.49
127.0546 C10H7+ 1 127.0542 2.69
128.0622 C10H8+ 1 128.0621 0.96
129.0699 C10H9+ 1 129.0699 0.39
130.0651 C9H8N+ 1 130.0651 -0.04
131.073 C9H9N+ 1 131.073 0.68
139.0542 C11H7+ 1 139.0542 0.09
140.0494 C10H6N+ 1 140.0495 -0.53
141.0578 C10H7N+ 1 141.0573 3.6
141.0702 C11H9+ 1 141.0699 2.07
144.0808 C10H10N+ 1 144.0808 0.18
152.062 C12H8+ 1 152.0621 -0.45
153.0704 C12H9+ 1 153.0699 3.65
154.0652 C11H8N+ 1 154.0651 0.19
156.081 C11H10N+ 1 156.0808 1.59
166.065 C12H8N+ 1 166.0651 -0.93
167.0729 C12H9N+ 1 167.073 -0.18
181.0762 C12H9N2+ 1 181.076 0.76
182.0841 C12H10N2+ 1 182.0838 1.36
183.0684 C12H9NO+ 1 183.0679 2.73
194.084 C13H10N2+ 1 194.0838 0.85
196.0762 C13H10NO+ 1 196.0757 2.6
209.0708 C13H9N2O+ 1 209.0709 -0.67
210.0788 C13H10N2O+ 1 210.0788 0.06
211.0865 C13H11N2O+ 1 211.0866 -0.37
223.0864 C14H11N2O+ 1 223.0866 -0.83
235.0868 C15H11N2O+ 1 235.0866 1.08
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
51.023 650127.2 52
53.0386 4242528 341
56.0496 915552.6 73
57.0574 428607.8 34
58.0651 3029362.2 243
63.023 420302.4 33
65.0387 683034.4 54
68.0131 4632875.5 372
70.0652 1195172.8 96
72.0807 4415436.5 355
77.0386 333534.8 26
78.034 1100423.4 88
80.0493 2187603 176
89.0387 512214.6 41
91.0544 2231342 179
103.0543 559592.6 45
105.0447 608396.2 48
105.0701 488613 39
108.0446 740455.8 59
115.0543 3828951 308
116.0496 2486938.5 200
127.0546 414125.2 33
128.0622 1800364.4 144
129.0699 1266963.9 101
130.0651 2277502 183
131.073 408592.1 32
139.0542 2597421.5 209
140.0494 824645 66
141.0578 509142.5 40
141.0702 1772384.4 142
144.0808 955789.2 76
152.062 693385.2 55
153.0704 444978.1 35
154.0652 2553586.8 205
156.081 898891.2 72
166.065 4989400.5 401
167.0729 2771870 223
181.0762 3721804.2 299
182.0841 1708230.1 137
183.0684 1600348.4 128
194.084 748366.5 60
196.0762 1184031.6 95
209.0708 2603478.5 209
210.0788 12414180 999
211.0865 1948568.8 156
223.0864 671683.9 54
235.0868 962349.6 77
//
