ACCESSION: MSBNK-Antwerp_Univ-AN114426
RECORD_TITLE: Mono(2-ethylhexyl) phthalate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2021.08.06
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1144
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono(2-ethylhexyl) phthalate
CH$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
CH$LINK: COMPTOX DTXSID2025680

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1497
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min

MS$FOCUSED_ION: BASE_PEAK 277.1463
MS$FOCUSED_ION: PRECURSOR_M/Z 277.1445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 152467.71
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 3.1.1

PK$SPLASH: splash10-0059-2920000000-f158920568e83cbe53e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0401 C6H5- 1 77.0397 5.68
  105.034 C7H5O- 1 105.0346 -5.23
  107.0505 C7H7O- 1 107.0502 2.16
  119.0125 C7H3O2- 1 119.0139 -11.4
  121.0295 C7H5O2- 1 121.0295 -0.02
  127.1135 C8H15O- 1 127.1128 5.41
  129.1299 C8H17O- 1 129.1285 11.12
  134.0378 C8H6O2- 1 134.0373 3.55
  135.0455 C8H7O2- 1 135.0452 2.52
  147.0085 C8H3O3- 1 147.0088 -1.82
  203.1406 C14H19O- 1 203.1441 -17.24
  205.1599 C14H21O- 1 205.1598 0.54
  231.1374 C15H19O2- 1 231.1391 -7.31
  233.1544 C15H21O2- 1 233.1547 -1.43
  277.1454 C16H21O4- 1 277.1445 3.23
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  77.0401 23658 626
  105.034 482.3 12
  107.0505 1837.2 48
  119.0125 421.3 11
  121.0295 10857.5 287
  127.1135 23001.3 609
  129.1299 1954.2 51
  134.0378 37714.8 999
  135.0455 2407.4 63
  147.0085 5238.6 138
  203.1406 214.1 5
  205.1599 1593 42
  231.1374 203.1 5
  233.1544 2325.4 61
  277.1454 17741.9 469
//