ACCESSION: MSBNK-Antwerp_Univ-AN114826
RECORD_TITLE: Monobutyl 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 1148
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Monobutyl phthalate
CH$NAME: 2-butoxycarbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄O₄
CH$EXACT_MASS: 222.0892
CH$SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
CH$LINK: CAS 131-70-4
CH$LINK: CHEBI 88522
CH$LINK: PUBCHEM CID:8575
CH$LINK: INCHIKEY YZBOVSFWWNVKRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8257
CH$LINK: COMPTOX DTXSID4040002

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-1460
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.149 min

MS$FOCUSED_ION: BASE_PEAK 221.0824
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0819
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11606.51
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$SPLASH: splash10-004i-9100000000-c3c75b9cee937d7864be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0345 C4H5O- 1 69.0346 -1.39
  71.0501 C4H7O- 1 71.0502 -1.62
  75.024 C6H3- 1 75.024 0.33
  77.0396 C6H5- 1 77.0397 -1.12
  121.029 C7H5O2- 1 121.0295 -4.44
  147.0091 C8H3O3- 1 147.0088 2.24
  147.083 C10H11O- 1 147.0815 9.72
  149.0971 C10H13O- 1 149.0972 -0.68
  221.0831 C12H13O4- 1 221.0819 5.33
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.0345 680.2 145
  71.0501 1332.4 284
  75.024 266.9 56
  77.0396 4681.2 999
  121.029 393.3 83
  147.0091 252.2 53
  147.083 261.7 55
  149.0971 627.9 133
  221.0831 315.1 67
//