ACCESSION: MSBNK-LCSB-LU123855
RECORD_TITLE: MEHP; LC-ESI-QFT; MS2; CE: 75; 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 1238
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 4973
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4969
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: MEHP
CH$NAME: 2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid
CH$NAME: 2-(2-ethylhexoxycarbonyl)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₂O₄
CH$EXACT_MASS: 278.1518
CH$SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(O)=O
CH$IUPAC: InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
CH$LINK: CAS 4376-20-9
CH$LINK: CHEBI 17243
CH$LINK: KEGG C03343
CH$LINK: PUBCHEM CID:20393
CH$LINK: INCHIKEY DJDSLBVSSOQSLW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 19208

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

MS$FOCUSED_ION: BASE_PEAK 277.1444
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31211780.68262
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$SPLASH: splash10-004i-9800000000-9c78baa8d23120a7b3e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0241 C6H3- 1 75.024 0.63
  93.0346 C6H5O- 1 93.0346 0.24
  103.019 C7H3O- 1 103.0189 0.3
  108.0219 C6H4O2- 1 108.0217 1.84
  119.0139 C7H3O2- 1 119.0139 0.31
  121.0295 C7H5O2- 1 121.0295 0.17
  125.0972 C8H13O- 1 125.0972 0.14
  127.1128 C8H15O- 1 127.1128 0.07
  134.0371 C8H6O2- 1 134.0373 -1.72
  135.0453 C8H7O2- 1 135.0452 0.92
  147.0088 C8H3O3- 1 147.0088 -0.02
  165.0192 C8H5O4- 1 165.0193 -0.84
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  75.0241 422906.6 999
  93.0346 38478.6 90
  103.019 40659.1 96
  108.0219 3318 7
  119.0139 23422.8 55
  121.0295 178727.1 422
  125.0972 23125.9 54
  127.1128 112620.3 266
  134.0371 15827.6 37
  135.0453 7495.3 17
  147.0088 36418.9 86
  165.0192 6173.1 14
//