ACCESSION: MSBNK-Eawag-EQ01153504
RECORD_TITLE: Zolpidem carboxylic acid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014i-0090000000-73d7737ded2572a28d22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0493 C6H6N+ 1 92.0495 -2.4
  110.0603 C6H8NO+ 1 110.06 1.92
  145.0759 C9H9N2+ 1 145.076 -0.63
  156.0448 C10H6NO+ 1 156.0444 2.43
  219.0917 C15H11N2+ 1 219.0917 0.05
  220.0988 C15H12N2+ 1 220.0995 -3.13
  221.1072 C15H13N2+ 1 221.1073 -0.55
  247.0864 C16H11N2O+ 1 247.0866 -0.76
  248.0948 C16H12N2O+ 1 248.0944 1.59
  249.1016 C16H13N2O+ 1 249.1022 -2.63
  265.097 C16H13N2O2+ 1 265.0972 -0.64
  266.1047 C16H14N2O2+ 1 266.105 -0.91
  293.0918 C17H13N2O3+ 1 293.0921 -0.95
  338.1499 C19H20N3O3+ 1 338.1499 -0.14
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  92.0493 1722321.5 10
  110.0603 1579868.1 9
  145.0759 1929543.1 12
  156.0448 631171.1 3
  219.0917 2540848.8 16
  220.0988 7457756.5 47
  221.1072 22745266 143
  247.0864 1288898.5 8
  248.0948 5605986.5 35
  249.1016 4586069.5 28
  265.097 158002352 999
  266.1047 99797416 630
  293.0918 69896568 441
  338.1499 17165662 108
//