ACCESSION: MSBNK-LCSB-LU091856
RECORD_TITLE: tert-Butyl 4-hydroxybenzoate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 33990688.50098
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: splash10-0006-9000000000-1644d2b403075cf6af11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.59
65.0397 C5H5- 1 65.0397 0.21
67.0189 C4H3O- 1 67.0189 0
68.9982 C3HO2- 1 68.9982 0.22
69.0346 C4H5O- 1 69.0346 0.53
71.0139 C3H3O2- 1 71.0139 0.28
72.9931 C2HO3- 1 72.9931 0.43
73.0659 C4H9O- 1 73.0659 0.29
75.0242 C6H3- 1 75.024 2.52
82.006 C4H2O2- 1 82.006 0.21
91.0191 C6H3O- 1 91.0189 2.04
92.0269 C6H4O- 1 92.0268 1.38
93.0346 C6H5O- 1 93.0346 0.08
95.0138 C5H3O2- 1 95.0139 -0.13
97.0295 C5H5O2- 1 97.0295 -0.1
106.0061 C6H2O2- 1 106.006 0.79
108.0217 C6H4O2- 1 108.0217 0.12
123.0088 C6H3O3- 1 123.0088 0.33
136.0165 C7H4O3- 1 136.0166 -0.74
137.0244 C7H5O3- 1 137.0244 0.07
177.0557 C10H9O3- 1 177.0557 0.03
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
57.0346 149493.3 17
65.0397 230635.4 26
67.0189 11230 1
68.9982 15873.8 1
69.0346 15527.3 1
71.0139 21563.7 2
72.9931 14719.6 1
73.0659 19494.2 2
75.0242 19132.6 2
82.006 28686.9 3
91.0191 22028.5 2
92.0269 92818.8 10
93.0346 8757416 999
95.0138 633117 72
97.0295 16461.5 1
106.0061 39331.1 4
108.0217 626772.5 71
123.0088 89914.7 10
136.0165 16334.5 1
137.0244 83464.4 9
177.0557 82303 9
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