ACCESSION: MSBNK-Antwerp_Univ-AN113109
RECORD_TITLE: 3,5-Ditert-butyl-4-hydroxybenzaldehyde; LC-ESI-QTOF; MS2; CE: 45eV; R=7000; [M+H]+
DATE: 2021.08.05
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1131
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 3,5-Ditert-butyl-4-hydroxybenzaldehyde
CH$NAME: 3,5-Di-tert-butyl-4-hydroxybenzaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂O₂
CH$EXACT_MASS: 234.162
CH$SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O
CH$IUPAC: InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3
CH$LINK: CAS 1620-98-0
CH$LINK: CHEBI 170060
CH$LINK: PUBCHEM CID:73219
CH$LINK: INCHIKEY DOZRDZLFLOODMB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 65974
CH$LINK: COMPTOX DTXSID7057658

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-689
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.273 min

MS$FOCUSED_ION: BASE_PEAK 235.1691
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1693
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8384.19
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 3.1.1

PK$SPLASH: splash10-0a4i-9200000000-0e3ac96b2e610ef3ab19
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0529 C4H7+ 1 55.0542 -24.44
  57.0705 C4H9+ 1 57.0699 10.36
  77.0383 C6H5+ 1 77.0386 -3.83
  91.0548 C7H7+ 1 91.0542 5.94
  103.0541 C8H7+ 1 103.0542 -1.5
  105.0689 C8H9+ 1 105.0699 -8.89
  107.0477 C7H7O+ 1 107.0491 -13.9
  115.0543 C9H7+ 1 115.0542 0.25
  133.1012 C10H13+ 1 133.1012 0.15
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0529 230.2 62
  57.0705 3669.1 999
  77.0383 971.1 264
  91.0548 762.6 207
  103.0541 299.2 81
  105.0689 350 95
  107.0477 493.1 134
  115.0543 247.1 67
  133.1012 220.4 60
//