ACCESSION: MSBNK-Eawag-EQ01151308
RECORD_TITLE: Desacetylbisacodyl; 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 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 150 % (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$SPLASH: splash10-0uxr-0900000000-6642f3cdd25fa2848a2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.33
53.0385 C4H5+ 1 53.0386 -1.07
77.0388 C6H5+ 1 77.0386 2.45
78.034 C5H4N+ 1 78.0338 1.83
78.0463 C6H6+ 1 78.0464 -1.14
80.0497 C5H6N+ 1 80.0495 3.02
89.0388 C7H5+ 1 89.0386 2.63
90.0467 C7H6+ 1 90.0464 2.88
95.0494 C6H7O+ 1 95.0491 3.16
102.0468 C8H6+ 1 102.0464 3.74
103.0541 C8H7+ 1 103.0542 -0.8
107.0492 C7H7O+ 1 107.0491 0.74
113.039 C9H5+ 1 113.0386 3.86
114.0468 C9H6+ 1 114.0464 3.45
115.0541 C9H7+ 1 115.0542 -1.53
117.0575 C8H7N+ 1 117.0573 1.43
127.0541 C10H7+ 1 127.0542 -0.61
128.0497 C9H6N+ 1 128.0495 1.58
128.0623 C10H8+ 1 128.0621 1.56
129.0573 C9H7N+ 1 129.0573 -0.3
139.0542 C11H7+ 1 139.0542 -0.35
140.0495 C10H6N+ 1 140.0495 0.12
140.0623 C11H8+ 1 140.0621 1.63
141.0573 C10H7N+ 1 141.0573 0.03
145.0651 C10H9O+ 1 145.0648 1.91
146.0601 C9H8NO+ 1 146.06 0.37
153.0574 C11H7N+ 1 153.0573 0.38
154.0651 C11H8N+ 1 154.0651 -0.4
155.0737 C11H9N+ 1 155.073 4.93
164.0493 C12H6N+ 1 164.0495 -0.88
165.0578 C12H7N+ 1 165.0573 2.75
166.0651 C12H8N+ 1 166.0651 -0.2
167.0729 C12H9N+ 1 167.073 -0.27
182.0603 C12H8NO+ 1 182.06 1.22
183.068 C12H9NO+ 1 183.0679 0.48
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
51.0229 637142.7 19
53.0385 393159.5 12
77.0388 820960.9 25
78.034 1357959 41
78.0463 279079.1 8
80.0497 564795.8 17
89.0388 1227674.5 37
90.0467 435714.4 13
95.0494 462251.3 14
102.0468 932636.6 28
103.0541 648365 19
107.0492 308058.7 9
113.039 323973.2 9
114.0468 581057.2 17
115.0541 1539752.5 47
117.0575 1157827.5 35
127.0541 2751145 84
128.0497 2053084.5 62
128.0623 3426000 105
129.0573 1294317.6 39
139.0542 7636737 234
140.0495 3714805 113
140.0623 1290521 39
141.0573 811763.4 24
145.0651 736259.7 22
146.0601 535236.6 16
153.0574 687150.2 21
154.0651 32563576 999
155.0737 1335872.1 40
164.0493 548576.5 16
165.0578 1022955.9 31
166.0651 11765375 360
167.0729 11812746 362
182.0603 5822851 178
183.068 3907991.2 119
//
