ACCESSION: MSBNK-Eawag-EQ00371206
RECORD_TITLE: 8-Hydroxymirtazapine; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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-5690000000-7cfb93793bcf38d17b45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.64
56.0495 C3H6N+ 1 56.0495 0.91
58.0651 C3H8N+ 1 58.0651 -0.58
68.013 C3H2NO+ 1 68.0131 -0.73
70.065 C4H8N+ 1 70.0651 -1.25
72.0807 C4H10N+ 1 72.0808 -0.57
78.0342 C5H4N+ 1 78.0338 4.37
80.0494 C5H6N+ 1 80.0495 -0.98
91.0542 C7H7+ 1 91.0542 -0.22
105.0447 C6H5N2+ 1 105.0447 0.11
105.0697 C8H9+ 1 105.0699 -1.76
108.0442 C6H6NO+ 1 108.0444 -1.98
115.0542 C9H7+ 1 115.0542 -0.27
116.0493 C8H6N+ 1 116.0495 -1.14
117.0698 C9H9+ 1 117.0699 -0.35
129.0703 C10H9+ 1 129.0699 3.34
130.0655 C9H8N+ 1 130.0651 3.01
131.073 C9H9N+ 1 131.073 0.68
141.0699 C11H9+ 1 141.0699 -0.1
144.0811 C10H10N+ 1 144.0808 2.19
147.055 C8H7N2O+ 1 147.0553 -1.68
149.0712 C8H9N2O+ 1 149.0709 2.06
154.0652 C11H8N+ 1 154.0651 0.59
166.0652 C12H8N+ 1 166.0651 0.26
170.096 C12H12N+ 1 170.0964 -2.38
181.0759 C12H9N2+ 1 181.076 -0.58
182.0836 C12H10N2+ 1 182.0838 -1.49
183.0685 C12H9NO+ 1 183.0679 3.56
183.0918 C12H11N2+ 1 183.0917 0.78
184.0758 C12H10NO+ 1 184.0757 0.57
193.0757 C13H9N2+ 1 193.076 -1.84
194.0842 C13H10N2+ 1 194.0838 1.95
195.0684 C13H9NO+ 1 195.0679 2.61
196.0758 C13H10NO+ 1 196.0757 0.5
198.0912 C13H12NO+ 1 198.0913 -0.64
209.0712 C13H9N2O+ 1 209.0709 1.44
210.0787 C13H10N2O+ 1 210.0788 -0.16
211.0867 C13H11N2O+ 1 211.0866 0.35
223.0871 C14H11N2O+ 1 223.0866 2.11
225.1025 C14H13N2O+ 1 225.1022 1.29
235.0862 C15H11N2O+ 1 235.0866 -1.58
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
53.0385 1894313.2 61
56.0495 452093.1 14
58.0651 4109880 133
68.013 3925837.8 127
70.065 1975742.9 64
72.0807 13495222 438
78.0342 628629.1 20
80.0494 1454101.1 47
91.0542 1603751 52
105.0447 706215.2 22
105.0697 836914 27
108.0442 2092310.8 68
115.0542 2719371.5 88
116.0493 1855122.6 60
117.0698 534101.2 17
129.0703 1111148.8 36
130.0655 759200.6 24
131.073 1255311.1 40
141.0699 1168728.2 38
144.0811 1126217.4 36
147.055 724014.9 23
149.0712 556503.1 18
154.0652 516295.2 16
166.0652 10131921 329
170.096 343237.2 11
181.0759 1052598.9 34
182.0836 2326889.2 75
183.0685 1515847.5 49
183.0918 1421240.6 46
184.0758 890872.3 28
193.0757 427792.8 13
194.0842 1169604.4 38
195.0684 1249277.2 40
196.0758 1666342.2 54
198.0912 315935.2 10
209.0712 465035.3 15
210.0787 17072930 555
211.0867 30711922 999
223.0871 1195462.1 38
225.1025 1620462.6 52
235.0862 1593084.2 51
//
