ACCESSION: MSBNK-LCSB-LU091851
RECORD_TITLE: tert-Butyl 4-hydroxybenzoate; LC-ESI-QFT; MS2; CE: 15; 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 918
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4168
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4164
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: tert-Butyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₄O₃
CH$EXACT_MASS: 194.0943
CH$SMILES: CC(C)(C)OC(=O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C11H14O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7,12H,1-3H3
CH$LINK: CAS 25804-49-3
CH$LINK: PUBCHEM CID:117640
CH$LINK: INCHIKEY WHWMOMRHHQLBQQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 105128

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 17.101 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 329.0853
MS$FOCUSED_ION: PRECURSOR_M/Z 193.087
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32702063.30859
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$SPLASH: splash10-000f-0900000000-c5e74427a0daa712e81a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0268 C6H4O- 1 92.0268 0.05
  93.0346 C6H5O- 1 93.0346 0.24
  95.0139 C5H3O2- 1 95.0139 0.68
  108.0217 C6H4O2- 1 108.0217 0.12
  120.0219 C7H4O2- 1 120.0217 1.44
  136.0167 C7H4O3- 1 136.0166 0.6
  137.0244 C7H5O3- 1 137.0244 -0.27
  149.0974 C10H13O- 1 149.0972 1.09
  193.087 C11H13O3- 1 193.087 -0.34
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  92.0268 62736.2 7
  93.0346 1438226 174
  95.0139 42568.8 5
  108.0217 30216.5 3
  120.0219 11425.9 1
  136.0167 1132550.1 137
  137.0244 8236721 999
  149.0974 10513.6 1
  193.087 7976939 967
//