ACCESSION: MSBNK-LCSB-LU123853
RECORD_TITLE: MEHP; LC-ESI-QFT; MS2; CE: 45; 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 4980
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4979
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 1615155.358398
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$SPLASH: splash10-00ai-0900000000-d636e4277afd375744d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0241 C6H3- 1 75.024 1.55
  93.0346 C6H5O- 1 93.0346 -0.01
  107.0504 C7H7O- 1 107.0502 1.9
  119.0141 C7H3O2- 1 119.0139 1.91
  121.0295 C7H5O2- 1 121.0295 0.3
  125.0976 C8H13O- 1 125.0972 3.43
  127.1129 C8H15O- 1 127.1128 0.25
  134.0374 C8H6O2- 1 134.0373 0.33
  135.0456 C8H7O2- 1 135.0452 2.95
  147.0088 C8H3O3- 1 147.0088 -0.02
  165.0195 C8H5O4- 1 165.0193 0.82
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  75.0241 3015.6 40
  93.0346 4068.5 54
  107.0504 4892.9 66
  119.0141 2594.1 35
  121.0295 47171.1 636
  125.0976 2512.6 33
  127.1129 64007.7 864
  134.0374 73993.4 999
  135.0456 3097.6 41
  147.0088 15635.2 211
  165.0195 5787 78
//