ACCESSION: MSBNK-Eawag-EQ01151309
RECORD_TITLE: Desacetylbisacodyl; 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 11513
CH$NAME: Desacetylbisacodyl
CH$NAME: Deacetylbisacodyl
CH$NAME: 4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H15NO2
CH$EXACT_MASS: 277.1102787
CH$SMILES: C1=CC=NC(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H
CH$LINK: PUBCHEM
CID:69046
CH$LINK: INCHIKEY
LJROKJGQSPMTKB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
62268
AC$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 50-305
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 3.446 min
MS$FOCUSED_ION: BASE_PEAK 278.117
MS$FOCUSED_ION: PRECURSOR_M/Z 278.1176
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$SPLASH: splash10-0ug0-1900000000-9d97cb5fd442fa959144
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.27
53.0385 C4H5+ 1 53.0386 -1.15
77.0385 C6H5+ 1 77.0386 -0.92
78.0338 C5H4N+ 1 78.0338 -0.13
78.0465 C6H6+ 1 78.0464 1.89
80.0496 C5H6N+ 1 80.0495 2.07
89.0386 C7H5+ 1 89.0386 0.14
90.0465 C7H6+ 1 90.0464 1.61
95.049 C6H7O+ 1 95.0491 -1.65
96.0446 C5H6NO+ 1 96.0444 1.83
102.0465 C8H6+ 1 102.0464 0.52
103.0547 C8H7+ 1 103.0542 4.98
113.0387 C9H5+ 1 113.0386 1.23
114.0468 C9H6+ 1 114.0464 3.51
115.0543 C9H7+ 1 115.0542 0.86
117.0573 C8H7N+ 1 117.0573 0.13
127.0542 C10H7+ 1 127.0542 -0.43
128.0497 C9H6N+ 1 128.0495 1.58
128.0621 C10H8+ 1 128.0621 0.49
129.0572 C9H7N+ 1 129.0573 -0.89
139.0541 C11H7+ 1 139.0542 -0.57
140.0496 C10H6N+ 1 140.0495 0.67
140.0621 C11H8+ 1 140.0621 0.43
141.0574 C10H7N+ 1 141.0573 0.79
145.0645 C10H9O+ 1 145.0648 -1.77
146.0604 C9H8NO+ 1 146.06 2.66
153.0575 C11H7N+ 1 153.0573 1.08
154.0651 C11H8N+ 1 154.0651 -0.2
164.0496 C12H6N+ 1 164.0495 0.51
165.0575 C12H7N+ 1 165.0573 1.08
166.0654 C12H8N+ 1 166.0651 1.64
167.073 C12H9N+ 1 167.073 0.27
182.0599 C12H8NO+ 1 182.06 -0.79
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
51.0229 2300522.2 128
53.0385 916099.1 51
77.0385 3423996.2 191
78.0338 1632391 91
78.0465 526455.1 29
80.0496 538462.1 30
89.0386 2854737.8 159
90.0465 703969.2 39
95.049 1889587 105
96.0446 693600.3 38
102.0465 2149642 120
103.0547 848859.6 47
113.0387 1151020.2 64
114.0468 818989.7 45
115.0543 2257647.2 126
117.0573 317055.3 17
127.0542 4334139 242
128.0497 3819574.2 213
128.0621 2168677.2 121
129.0572 539159.8 30
139.0541 11872280 664
140.0496 5865030.5 328
140.0621 525325.3 29
141.0574 450318.8 25
145.0645 1648721.1 92
146.0604 835366.6 46
153.0575 2687778.5 150
154.0651 17836854 999
164.0496 833453.1 46
165.0575 1082034.8 60
166.0654 6180097.5 346
167.073 1672720.8 93
182.0599 1639670.5 91
//
