ACCESSION: MSBNK-Eawag-EQ01149705
RECORD_TITLE: 4-Hydroxybenzaldehyde; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0002-9000000000-5c75608fb59916241b7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0385 C3H5+ 1 41.0386 -1.79
  51.0229 C4H3+ 1 51.0229 -0.04
  53.0385 C4H5+ 1 53.0386 -1.15
  55.0177 C3H3O+ 1 55.0178 -2.08
  65.0385 C5H5+ 1 65.0386 -0.69
  67.0541 C5H7+ 1 67.0542 -1.2
  77.0385 C6H5+ 1 77.0386 -0.92
  81.0334 C5H5O+ 1 81.0335 -0.86
  94.0414 C6H6O+ 1 94.0413 0.91
  95.049 C6H7O+ 1 95.0491 -1.33
  123.044 C7H7O2+ 1 123.0441 -0.5
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.0385 59742 2
  51.0229 90047 3
  53.0385 1610666.1 61
  55.0177 169650.7 6
  65.0385 169655.3 6
  67.0541 1466159.2 55
  77.0385 8997599 341
  81.0334 72458.6 2
  94.0414 181378.9 6
  95.049 26356588 999
  123.044 1977617.6 74
//