ACCESSION: MSBNK-LCSB-LU091854
RECORD_TITLE: tert-Butyl 4-hydroxybenzoate; LC-ESI-QFT; MS2; CE: 60; 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 4175
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4173
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 35882409.42969
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$SPLASH: splash10-0006-9300000000-091694f1701bb8cd261b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -1.26
  65.0396 C5H5- 1 65.0397 -0.84
  68.9982 C3HO2- 1 68.9982 0.66
  69.0346 C4H5O- 1 69.0346 0.09
  72.9931 C2HO3- 1 72.9931 -0.3
  73.0658 C4H9O- 1 73.0659 -0.65
  82.006 C4H2O2- 1 82.006 -0.07
  92.0268 C6H4O- 1 92.0268 0.71
  93.0346 C6H5O- 1 93.0346 -0.33
  95.0138 C5H3O2- 1 95.0139 -0.53
  106.006 C6H2O2- 1 106.006 0
  108.0216 C6H4O2- 1 108.0217 -0.3
  123.0087 C6H3O3- 1 123.0088 -0.66
  136.0165 C7H4O3- 1 136.0166 -0.52
  137.0244 C7H5O3- 1 137.0244 -0.49
  177.0556 C10H9O3- 1 177.0557 -0.57
  178.0633 C10H10O3- 1 178.0635 -1.32
  193.0869 C11H13O3- 1 193.087 -0.58
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  57.0345 66727.2 6
  65.0396 27239.1 2
  68.9982 13299.9 1
  69.0346 13836.5 1
  72.9931 10825.6 1
  73.0658 42112.9 3
  82.006 44959.2 4
  92.0268 159298.5 14
  93.0346 10677774 999
  95.0138 636007.4 59
  106.006 29536.7 2
  108.0216 617994.2 57
  123.0087 84071.3 7
  136.0165 463536.9 43
  137.0244 2386130.2 223
  177.0556 56362.6 5
  178.0633 11994.6 1
  193.0869 362914.4 33
//