ACCESSION: MSBNK-Eawag-EQ00371208
RECORD_TITLE: 8-Hydroxymirtazapine; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-0gb9-7910000000-0af65450a2bd1deb0fa2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.41
53.0386 C4H5+ 1 53.0386 0.08
55.018 C3H3O+ 1 55.0178 2.43
56.0495 C3H6N+ 1 56.0495 0.64
58.0652 C3H8N+ 1 58.0651 0.67
63.023 C5H3+ 1 63.0229 1.37
65.0386 C5H5+ 1 65.0386 0.13
68.0131 C3H2NO+ 1 68.0131 0.28
70.0652 C4H8N+ 1 70.0651 1.69
72.0806 C4H10N+ 1 72.0808 -2.48
77.0386 C6H5+ 1 77.0386 -0.23
78.0339 C5H4N+ 1 78.0338 1.43
80.0494 C5H6N+ 1 80.0495 -0.6
89.0386 C7H5+ 1 89.0386 0.57
90.0464 C7H6+ 1 90.0464 -0.42
91.0543 C7H7+ 1 91.0542 0.79
103.0543 C8H7+ 1 103.0542 0.83
115.0543 C9H7+ 1 115.0542 0.59
116.0497 C8H6N+ 1 116.0495 1.88
127.0543 C10H7+ 1 127.0542 0.89
129.0701 C10H9+ 1 129.0699 1.8
130.065 C9H8N+ 1 130.0651 -0.63
139.0541 C11H7+ 1 139.0542 -0.68
140.0496 C10H6N+ 1 140.0495 0.89
140.0625 C11H8+ 1 140.0621 2.94
141.0573 C10H7N+ 1 141.0573 0.03
141.0702 C11H9+ 1 141.0699 2.07
145.0653 C10H9O+ 1 145.0648 3.38
151.0542 C12H7+ 1 151.0542 -0.07
154.0653 C11H8N+ 1 154.0651 0.99
166.0653 C12H8N+ 1 166.0651 0.91
167.0731 C12H9N+ 1 167.073 0.73
181.0763 C12H9N2+ 1 181.076 1.61
182.0836 C12H10N2+ 1 182.0838 -1.32
192.0685 C13H8N2+ 1 192.0682 1.32
209.0712 C13H9N2O+ 1 209.0709 1.44
210.079 C13H10N2O+ 1 210.0788 1.22
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
51.0229 1367207.9 230
53.0386 4962680 834
55.018 603348.9 101
56.0495 1270869 213
58.0652 2186655 367
63.023 787265.6 132
65.0386 1293129.4 217
68.0131 5229802 879
70.0652 893403.7 150
72.0806 1732274.8 291
77.0386 1325988 223
78.0339 1085696.4 182
80.0494 1819118.2 306
89.0386 2022508.9 340
90.0464 574713.5 96
91.0543 2340852 393
103.0543 1179071.9 198
115.0543 5937999.5 999
116.0497 1075158.4 180
127.0543 1487725 250
129.0701 703574.1 118
130.065 1723092.4 289
139.0541 3722112.2 626
140.0496 1902431.2 320
140.0625 830817.2 139
141.0573 418290.2 70
141.0702 1195661.5 201
145.0653 483737.2 81
151.0542 644980.5 108
154.0653 4617215.5 776
166.0653 1952399.9 328
167.0731 2033287.9 342
181.0763 3162770.2 532
182.0836 310446.6 52
192.0685 575444.1 96
209.0712 2038380.9 342
210.079 2359709.8 396
//
