ACCESSION: MSBNK-Eawag-EQ01153506
RECORD_TITLE: Zolpidem carboxylic acid; 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 11535
CH$NAME: Zolpidem carboxylic acid
CH$NAME: 4-[3-[2-(dimethylamino)-2-oxoethyl]-6-methylimidazo[1,2-a]pyridin-2-yl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H19N3O3
CH$EXACT_MASS: 337.1426415
CH$SMILES: CC1=CN2C(=NC(=C2CC(=O)N(C)C)C3=CC=C(C=C3)C(=O)O)C=C1
CH$IUPAC: InChI=1S/C19H19N3O3/c1-12-4-9-16-20-18(13-5-7-14(8-6-13)19(24)25)15(22(16)11-12)10-17(23)21(2)3/h4-9,11H,10H2,1-3H3,(H,24,25)
CH$LINK: PUBCHEM
CID:11966044
CH$LINK: INCHIKEY
FELZONDEFBLTSP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10140042
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-366
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.313 min
MS$FOCUSED_ION: BASE_PEAK 338.1493
MS$FOCUSED_ION: PRECURSOR_M/Z 338.1499
MS$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: splash10-014i-1190000000-7614cdd2252efb03c689
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.57
92.0495 C6H6N+ 1 92.0495 -0.08
93.0572 C6H7N+ 1 93.0573 -1.05
110.0599 C6H8NO+ 1 110.06 -0.85
118.0647 C8H8N+ 1 118.0651 -3.4
143.0608 C9H7N2+ 1 143.0604 2.64
145.0759 C9H9N2+ 1 145.076 -0.74
156.0439 C10H6NO+ 1 156.0444 -3.04
181.0886 C13H11N+ 1 181.0886 0.08
205.0761 C14H9N2+ 1 205.076 0.14
206.0842 C14H10N2+ 1 206.0838 1.55
218.084 C15H10N2+ 1 218.0838 0.47
219.0916 C15H11N2+ 1 219.0917 -0.36
220.0994 C15H12N2+ 1 220.0995 -0.56
221.1072 C15H13N2+ 1 221.1073 -0.35
247.0865 C16H11N2O+ 1 247.0866 -0.33
248.0943 C16H12N2O+ 1 248.0944 -0.44
264.0892 C16H12N2O2+ 1 264.0893 -0.48
265.097 C16H13N2O2+ 1 265.0972 -0.41
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
65.0385 11367068 99
92.0495 27383244 238
93.0572 9347689 81
110.0599 20063620 174
118.0647 3928100.2 34
143.0608 783950.7 6
145.0759 6266421.5 54
156.0439 4726507.5 41
181.0886 980982.3 8
205.0761 5189389 45
206.0842 3348160 29
218.084 633747.6 5
219.0916 30451898 265
220.0994 26960094 234
221.1072 34039708 296
247.0865 4463019.5 38
248.0943 2122210 18
264.0892 1694846.4 14
265.097 114616232 999
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