ACCESSION: MSBNK-LCSB-LU129056
RECORD_TITLE: 4-tert-Butylcatechol; LC-ESI-QFT; MS2; CE: 90; 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 4081
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4077
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 35636384.60596
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$SPLASH: splash10-0002-0900000000-2cc1b9299b7d701ce88a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0423 C7H6O- 1 106.0424 -0.77
  108.0217 C6H4O2- 1 108.0217 0.36
  109.0294 C6H5O2- 1 109.0295 -0.88
  121.066 C8H9O- 1 121.0659 1.17
  133.0293 C8H5O2- 1 133.0295 -1.18
  135.0454 C8H7O2- 1 135.0452 1.82
  148.053 C9H8O2- 1 148.053 0.46
  149.0607 C9H9O2- 1 149.0608 -0.45
  164.0841 C10H12O2- 1 164.0843 -1.16
  165.0921 C10H13O2- 1 165.0921 -0.21
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  106.0423 20355.5 6
  108.0217 19203.1 6
  109.0294 7916.7 2
  121.066 22769.6 7
  133.0293 17421.7 5
  135.0454 17001 5
  148.053 221950.6 76
  149.0607 2913480 999
  164.0841 7717.8 2
  165.0921 284757.8 97
//