MassBank Record: LU091455

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2-tert-Butyl-4-methoxyphenol; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU091455
RECORD_TITLE: 2-tert-Butyl-4-methoxyphenol; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 914
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4998
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4996

CH$NAME: 2-tert-Butyl-4-methoxyphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H16O2
CH$EXACT_MASS: 180.1150
CH$SMILES: COC1=CC=C(O)C(=C1)C(C)(C)C
CH$IUPAC: InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3
CH$LINK: CAS 921-00-6
CH$LINK: CHEBI 76358
CH$LINK: PUBCHEM CID:8456
CH$LINK: INCHIKEY MRBKEAMVRSLQPH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8145

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 18.144 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 179.1078
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 324286.4526367
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$SPLASH: splash10-004i-0900000000-58f82fc5543c0d66c899
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  163.0766 C10H11O2- 1 163.0765 1
  179.1079 C11H15O2- 1 179.1078 1.06
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  163.0766 4348.8 298
  179.1079 14539.1 999
//