ACCESSION: MSBNK-Eawag-EQ01153553
RECORD_TITLE: Zolpidem carboxylic acid; LC-ESI-QFT; MS2; CE: 45%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-364
AC$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 3.302 min

MS$FOCUSED_ION: BASE_PEAK 336.1354
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1354
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$SPLASH: splash10-0007-0090000000-da4f3c440495cfe5dd03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0455 C3H6NO- 1 72.0455 0.39
  107.0617 C6H7N2- 1 107.0615 2.06
  207.0929 C14H11N2- 1 207.0928 0.72
  219.0929 C15H11N2- 1 219.0928 0.39
  221.1083 C15H13N2- 1 221.1084 -0.7
  235.1251 C16H15N2- 1 235.1241 4.35
  247.088 C16H11N2O- 1 247.0877 1.2
  292.1457 C18H18N3O- 1 292.1455 0.48
  336.1359 C19H18N3O3- 1 336.1354 1.53
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  72.0455 24399.3 122
  107.0617 18490.5 92
  207.0929 68323.5 341
  219.0929 65550.3 327
  221.1083 69944 349
  235.1251 23566.5 117
  247.088 174824.6 874
  292.1457 199743.8 999
  336.1359 12054.3 60
//