ACCESSION: MSBNK-Antwerp_Univ-AN115025
RECORD_TITLE: Mono-ethyl phthalate; LC-ESI-QTOF; MS2; CE: 5eV; 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 1150
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono-ethyl phthalate
CH$NAME: Monoethyl phthalate
CH$NAME: 2-ethoxycarbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₀O₄
CH$EXACT_MASS: 194.0579
CH$SMILES: CCOC(=O)C1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
CH$LINK: CAS 2306-33-4
CH$LINK: CHEBI 70973
CH$LINK: PUBCHEM CID:75318
CH$LINK: INCHIKEY YWWHKOHZGJFMIE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 67856
CH$LINK: COMPTOX DTXSID3052696

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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-1499
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.402 min

MS$FOCUSED_ION: BASE_PEAK 193.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 193.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20095.43
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$SPLASH: splash10-004i-9600000000-b637cd1d6e0de23aef33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0397 C6H5- 1 77.0397 0.88
  119.049 C8H7O- 1 119.0502 -10.23
  121.0289 C7H5O2- 1 121.0295 -5.26
  121.0647 C8H9O- 1 121.0659 -9.8
  147.0086 C8H3O3- 1 147.0088 -1.27
  149.059 C9H9O2- 1 149.0608 -12.11
  193.0509 C10H9O4- 1 193.0506 1.2
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.0397 8542.1 999
  119.049 336.5 39
  121.0289 2411.3 281
  121.0647 651.9 76
  147.0086 563.8 65
  149.059 273 31
  193.0509 1952.2 228
//