ACCESSION: MSBNK-LCSB-LU129055
RECORD_TITLE: 4-tert-Butylcatechol; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1290
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4098
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4095
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-tert-Butylcatechol
CH$NAME: 4-tert-butylbenzene-1,2-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄O₂
CH$EXACT_MASS: 166.0994
CH$SMILES: CC(C)(C)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
CH$LINK: CAS 98-29-3
CH$LINK: PUBCHEM CID:7381
CH$LINK: INCHIKEY XESZUVZBAMCAEJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7103

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.444 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 165.092
MS$FOCUSED_ION: PRECURSOR_M/Z 165.0921
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33488948.93701
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 2.99.2

PK$SPLASH: splash10-00kb-0900000000-2b798806d7162b7e6e8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0423 C7H6O- 1 106.0424 -1.05
  108.0218 C6H4O2- 1 108.0217 1.21
  109.0294 C6H5O2- 1 109.0295 -1.02
  121.0659 C8H9O- 1 121.0659 0.48
  133.0293 C8H5O2- 1 133.0295 -1.64
  135.0451 C8H7O2- 1 135.0452 -0.55
  148.053 C9H8O2- 1 148.053 0.25
  149.0607 C9H9O2- 1 149.0608 -0.55
  164.0846 C10H12O2- 1 164.0843 1.73
  165.092 C10H13O2- 1 165.0921 -0.39
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  106.0423 4114.9 2
  108.0218 12902 6
  109.0294 6212.7 3
  121.0659 9489.9 4
  133.0293 6598.9 3
  135.0451 5318.6 2
  148.053 580814.8 288
  149.0607 2011520.1 999
  164.0846 8144.3 4
  165.092 1730735.8 859
//