ACCESSION: MSBNK-Eawag-EQ01149759
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-144
AC$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$FOCUSED_ION: BASE_PEAK 121.0295
MS$FOCUSED_ION: PRECURSOR_M/Z 121.0295
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$SPLASH: splash10-0006-9000000000-d23f22f04d7c7c74186a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0033 C2HO- 1 41.0033 -0.26
  49.0085 C4H- 1 49.0084 2
  65.0034 C4HO- 1 65.0033 1.8
  65.0397 C5H5- 1 65.0397 -0.21
  67.0191 C4H3O- 1 67.0189 1.84
  70.0059 C3H2O2- 1 70.006 -1.73
  91.0191 C6H3O- 1 91.0189 1.63
  92.0268 C6H4O- 1 92.0268 0.14
  93.0346 C6H5O- 1 93.0346 0.15
  95.0139 C5H3O2- 1 95.0139 0.19
  108.0219 C6H4O2- 1 108.0217 1.59
  121.0295 C7H5O2- 1 121.0295 0.07
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.0033 4344630 267
  49.0085 461030.2 28
  65.0034 435830.3 26
  65.0397 1218779.5 75
  67.0191 246477.2 15
  70.0059 306634.9 18
  91.0191 467938.3 28
  92.0268 16211410 999
  93.0346 1599187.2 98
  95.0139 774352.3 47
  108.0219 575650 35
  121.0295 403991.5 24
//