ACCESSION: MSBNK-Eawag-EQ01149709
RECORD_TITLE: 4-Hydroxybenzaldehyde; LC-ESI-QFT; MS2; CE: 180%; 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 11497

CH$NAME: 4-Hydroxybenzaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆O₂
CH$EXACT_MASS: 122.0367794
CH$SMILES: C1=CC(=CC=C1C=O)O
CH$IUPAC: InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
CH$LINK: CHEBI 17597
CH$LINK: PUBCHEM CID:126
CH$LINK: INCHIKEY RGHHSNMVTDWUBI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 123

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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-147
AC$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 3.323 min

MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 123.0441
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$SPLASH: splash10-0udi-9000000000-0dca1e5f82afe823b377
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -0.86
  50.0151 C4H2+ 1 50.0151 -0.18
  51.0229 C4H3+ 1 51.0229 -0.72
  53.0386 C4H5+ 1 53.0386 -0.14
  55.0178 C3H3O+ 1 55.0178 -0.42
  59.0491 C3H7O+ 1 59.0491 -0.01
  65.0386 C5H5+ 1 65.0386 -0.22
  66.0464 C5H6+ 1 66.0464 -0.71
  67.0543 C5H7+ 1 67.0542 0.73
  77.0386 C6H5+ 1 77.0386 -0.33
  94.0413 C6H6O+ 1 94.0413 0.18
  95.0491 C6H7O+ 1 95.0491 -0.69
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.0385 235209.7 21
  50.0151 360258.9 32
  51.0229 11039900 999
  53.0386 389543.6 35
  55.0178 349661.6 31
  59.0491 110084.4 9
  65.0386 628316.1 56
  66.0464 234284.1 21
  67.0543 122565.9 11
  77.0386 2827155.2 255
  94.0413 231114.9 20
  95.0491 1130217.6 102
//