ACCESSION: MSBNK-Eawag-EQ00371209
RECORD_TITLE: 8-Hydroxymirtazapine; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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: splash10-0gbi-7900000000-28cec7f2777e2c179a8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.12
53.0386 C4H5+ 1 53.0386 0.36
55.018 C3H3O+ 1 55.0178 2.36
56.0497 C3H6N+ 1 56.0495 3.16
58.0652 C3H8N+ 1 58.0651 1.86
63.023 C5H3+ 1 63.0229 1.74
65.0386 C5H5+ 1 65.0386 0.37
68.0132 C3H2NO+ 1 68.0131 1.29
72.0809 C4H10N+ 1 72.0808 1.33
77.0385 C6H5+ 1 77.0386 -1.41
78.0339 C5H4N+ 1 78.0338 0.46
80.0495 C5H6N+ 1 80.0495 0.07
89.0385 C7H5+ 1 89.0386 -0.63
90.0462 C7H6+ 1 90.0464 -1.95
91.054 C7H7+ 1 91.0542 -2.15
103.0544 C8H7+ 1 103.0542 1.94
105.045 C6H5N2+ 1 105.0447 2.65
115.0543 C9H7+ 1 115.0542 0.66
116.0493 C8H6N+ 1 116.0495 -1.93
126.047 C10H6+ 1 126.0464 4.87
127.0543 C10H7+ 1 127.0542 0.77
128.062 C10H8+ 1 128.0621 -0.11
130.0657 C9H8N+ 1 130.0651 4.18
139.0541 C11H7+ 1 139.0542 -0.68
140.0498 C10H6N+ 1 140.0495 2.19
140.062 C11H8+ 1 140.0621 -0.55
145.0652 C10H9O+ 1 145.0648 2.96
151.0545 C12H7+ 1 151.0542 1.55
152.0626 C12H8+ 1 152.0621 3.56
154.0647 C11H8N+ 1 154.0651 -2.88
166.0655 C12H8N+ 1 166.0651 2.47
167.0731 C12H9N+ 1 167.073 0.64
179.0611 C12H7N2+ 1 179.0604 4.16
181.0761 C12H9N2+ 1 181.076 0.34
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
51.0229 1892718.6 385
53.0386 3564322.2 726
55.018 347139 70
56.0497 806857.4 164
58.0652 1065231.2 217
63.023 1404928.8 286
65.0386 1783788.9 363
68.0132 3548302.8 723
72.0809 309079.9 62
77.0385 1723753 351
78.0339 554239.4 112
80.0495 1057162.5 215
89.0385 2853877.2 581
90.0462 381050.5 77
91.054 2118289.5 431
103.0544 1213884.6 247
105.045 738728.4 150
115.0543 4902263 999
116.0493 715333.4 145
126.047 793008.7 161
127.0543 1861892.5 379
128.062 2788188.5 568
130.0657 1278720.2 260
139.0541 3861359.5 786
140.0498 1945388.4 396
140.062 557812.9 113
145.0652 728291 148
151.0545 563363.5 114
152.0626 1030347.9 209
154.0647 2396085.5 488
166.0655 1001090.5 204
167.0731 752866 153
179.0611 678142.9 138
181.0761 1223922.6 249
//
