ACCESSION: MSBNK-Eawag-EQ01153505
RECORD_TITLE: Zolpidem carboxylic acid; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-0090000000-0c7b956d6de9e2a4dca3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.22
92.0494 C6H6N+ 1 92.0495 -0.41
93.0574 C6H7N+ 1 93.0573 0.76
110.06 C6H8NO+ 1 110.06 -0.16
118.0649 C8H8N+ 1 118.0651 -1.66
119.073 C8H9N+ 1 119.073 0.56
144.0687 C9H8N2+ 1 144.0682 3.69
145.076 C9H9N2+ 1 145.076 -0.32
156.0439 C10H6NO+ 1 156.0444 -3.14
205.077 C14H9N2+ 1 205.076 4.75
206.0833 C14H10N2+ 1 206.0838 -2.6
219.0916 C15H11N2+ 1 219.0917 -0.5
220.0992 C15H12N2+ 1 220.0995 -1.39
221.1072 C15H13N2+ 1 221.1073 -0.35
231.0912 C16H11N2+ 1 231.0917 -2.16
247.0866 C16H11N2O+ 1 247.0866 0.17
248.0937 C16H12N2O+ 1 248.0944 -3.02
249.1019 C16H13N2O+ 1 249.1022 -1.4
264.0892 C16H12N2O2+ 1 264.0893 -0.48
265.0971 C16H13N2O2+ 1 265.0972 -0.29
266.1048 C16H14N2O2+ 1 266.105 -0.68
293.0919 C17H13N2O3+ 1 293.0921 -0.64
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0384 3510002.5 18
92.0494 11354865 58
93.0574 4184181.5 21
110.06 11242441 57
118.0649 1921589 9
119.073 1256186.6 6
144.0687 833160.6 4
145.076 4869737.5 24
156.0439 2712118 13
205.077 2434608 12
206.0833 2609224 13
219.0916 13512049 69
220.0992 19824230 101
221.1072 37873472 194
231.0912 937987.8 4
247.0866 4120347.8 21
248.0937 4474390 22
249.1019 3751091.5 19
264.0892 1355738.4 6
265.0971 194788448 999
266.1048 21527764 110
293.0919 13642839 69
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