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MassBank Record: MSBNK-LCSB-LU123851

MEHP; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU123851
RECORD_TITLE: MEHP; 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 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 4975
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4972
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 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 37099660.29395
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$SPLASH: splash10-0059-0940000000-fba94be3a4b5aaea6580
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0399 C6H5- 1 77.0397 2.91
  93.0347 C6H5O- 1 93.0346 0.73
  105.0346 C7H5O- 1 105.0346 -0.05
  107.0502 C7H7O- 1 107.0502 0.05
  121.0295 C7H5O2- 1 121.0295 -0.21
  125.0611 C7H9O2- 1 125.0608 2.1
  127.1128 C8H15O- 1 127.1128 -0.05
  129.1285 C8H17O- 1 129.1285 0.29
  134.0373 C8H6O2- 1 134.0373 -0.01
  135.0452 C8H7O2- 1 135.0452 0.12
  147.0088 C8H3O3- 1 147.0088 -0.02
  149.0246 C8H5O3- 1 149.0244 1.15
  151.0402 C8H7O3- 1 151.0401 1.07
  155.108 C9H15O2- 1 155.1078 1.45
  165.0193 C8H5O4- 1 165.0193 -0.47
  173.1182 C9H17O3- 1 173.1183 -0.72
  203.1438 C14H19O- 1 203.1441 -1.62
  205.1597 C14H21O- 1 205.1598 -0.24
  231.1386 C15H19O2- 1 231.1391 -1.95
  233.1547 C15H21O2- 1 233.1547 -0.16
  277.1445 C16H21O4- 1 277.1445 -0.24
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  77.0399 20191.1 4
  93.0347 14516.1 3
  105.0346 10806.3 2
  107.0502 339527.4 75
  121.0295 1281368.5 283
  125.0611 6333.8 1
  127.1128 1758432.6 389
  129.1285 174079.5 38
  134.0373 4515116.5 999
  135.0452 111065.9 24
  147.0088 402518.7 89
  149.0246 14553.6 3
  151.0402 7207.9 1
  155.108 13227.6 2
  165.0193 60252 13
  173.1182 10560.6 2
  203.1438 13676.1 3
  205.1597 397669.8 87
  231.1386 24807.9 5
  233.1547 717585.7 158
  277.1445 3500774 774
//

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