ACCESSION: MSBNK-Eawag-EQ01153507
RECORD_TITLE: Zolpidem carboxylic acid; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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-9370000000-dffd53b614fea83a5aab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.81
66.0464 C5H6+ 1 66.0464 0.67
67.0418 C4H5N+ 1 67.0417 1.8
77.0386 C6H5+ 1 77.0386 0.27
91.0543 C7H7+ 1 91.0542 1.29
92.0494 C6H6N+ 1 92.0495 -0.58
93.0572 C6H7N+ 1 93.0573 -0.72
103.0543 C8H7+ 1 103.0542 0.46
110.06 C6H8NO+ 1 110.06 -0.23
115.0545 C9H7+ 1 115.0542 2.78
116.0495 C8H6N+ 1 116.0495 0.24
117.0571 C8H7N+ 1 117.0573 -1.37
118.0651 C8H8N+ 1 118.0651 -0.56
128.0497 C9H6N+ 1 128.0495 1.58
143.0602 C9H7N2+ 1 143.0604 -0.99
145.076 C9H9N2+ 1 145.076 -0.42
156.0445 C10H6NO+ 1 156.0444 0.96
165.0697 C13H9+ 1 165.0699 -0.78
191.0732 C14H9N+ 1 191.073 1.38
205.0758 C14H9N2+ 1 205.076 -1.2
206.0841 C14H10N2+ 1 206.0838 1.11
217.0753 C15H9N2+ 1 217.076 -3.33
218.0842 C15H10N2+ 1 218.0838 1.45
219.0916 C15H11N2+ 1 219.0917 -0.15
220.0994 C15H12N2+ 1 220.0995 -0.63
221.1072 C15H13N2+ 1 221.1073 -0.76
264.0891 C16H12N2O2+ 1 264.0893 -0.83
265.0972 C16H13N2O2+ 1 265.0972 0.28
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0385 50208016 999
66.0464 1827523 36
67.0418 1279832.1 25
77.0386 1179746.5 23
91.0543 1925322.8 38
92.0494 39612916 788
93.0572 13287120 264
103.0543 979015.9 19
110.06 20249398 402
115.0545 711163.6 14
116.0495 1577987.8 31
117.0571 477549.1 9
118.0651 5851225.5 116
128.0497 1952435.1 38
143.0602 1531240.4 30
145.076 5696587.5 113
156.0445 1595149 31
165.0697 767962.6 15
191.0732 1186144.2 23
205.0758 9231917 183
206.0841 1923330.2 38
217.0753 909156.5 18
218.0842 3839753.8 76
219.0916 44138592 878
220.0994 13445406 267
221.1072 10762629 214
264.0891 808667.4 16
265.0972 8473947 168
//
