ACCESSION: MSBNK-LCSB-LU123852
RECORD_TITLE: MEHP; LC-ESI-QFT; MS2; CE: 30; 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 4971
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 28477675.80859
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: splash10-001i-0900000000-c9d499a686e9cbfc9392
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.024 C6H3- 1 75.024 0.23
77.0395 C6H5- 1 77.0397 -1.95
93.0346 C6H5O- 1 93.0346 -0.01
105.0348 C7H5O- 1 105.0346 1.69
107.0502 C7H7O- 1 107.0502 -0.1
108.0215 C6H4O2- 1 108.0217 -1.55
119.0138 C7H3O2- 1 119.0139 -0.2
121.0295 C7H5O2- 1 121.0295 -0.08
125.0608 C7H9O2- 1 125.0608 0.27
125.0972 C8H13O- 1 125.0972 0.2
127.1128 C8H15O- 1 127.1128 -0.11
129.1285 C8H17O- 1 129.1285 0.29
134.0373 C8H6O2- 1 134.0373 -0.13
135.0451 C8H7O2- 1 135.0452 -0.33
147.0088 C8H3O3- 1 147.0088 -0.12
149.0245 C8H5O3- 1 149.0244 0.84
151.0399 C8H7O3- 1 151.0401 -0.95
155.1078 C9H15O2- 1 155.1078 0.37
165.0193 C8H5O4- 1 165.0193 -0.38
173.1184 C9H17O3- 1 173.1183 0.69
203.1441 C14H19O- 1 203.1441 -0.35
205.1597 C14H21O- 1 205.1598 -0.61
231.1389 C15H19O2- 1 231.1391 -0.57
233.1545 C15H21O2- 1 233.1547 -0.94
277.1444 C16H21O4- 1 277.1445 -0.46
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
75.024 8525.5 2
77.0395 6407.7 1
93.0346 25661.9 7
105.0348 7271.1 1
107.0502 208632.8 57
108.0215 6164 1
119.0138 9179.2 2
121.0295 1090261.5 298
125.0608 4917.7 1
125.0972 7485.2 2
127.1128 1711470.9 468
129.1285 110705.9 30
134.0373 3651326 999
135.0451 123216 33
147.0088 420501.7 115
149.0245 6528.9 1
151.0399 5058 1
155.1078 5396.3 1
165.0193 74134.1 20
173.1184 7279.7 1
203.1441 21591 5
205.1597 63009.5 17
231.1389 18121.2 4
233.1545 43568.1 11
277.1444 119801.7 32
//
