ACCESSION: MSBNK-Antwerp_Univ-AN114728
RECORD_TITLE: Mono-iso-butyl phthalate; LC-ESI-QTOF; MS2; CE: 20eV; 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 1147
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono-iso-butyl phthalate
CH$NAME: Monoisobutyl phthalate
CH$NAME: 2-(2-methylpropoxycarbonyl)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₄O₄
CH$EXACT_MASS: 222.0892
CH$SMILES: CC(C)COC(=O)C1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)
CH$LINK: CAS 30833-53-5
CH$LINK: CHEBI 90038
CH$LINK: PUBCHEM CID:92272
CH$LINK: INCHIKEY RZJSUWQGFCHNFS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83306
CH$LINK: COMPTOX DTXSID5052701

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-1483
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.149 min

MS$FOCUSED_ION: BASE_PEAK 221.0827
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0819
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8563.63
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$SPLASH: splash10-004i-9000000000-a85284808eaae1c7aa3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0512 C4H7O- 1 71.0502 12.96
  75.024 C6H3- 1 75.024 -0.48
  77.0402 C6H5- 1 77.0397 7.39
  121.0274 C7H5O2- 1 121.0295 -17.06
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  71.0512 1271.8 398
  75.024 765.8 239
  77.0402 3189.3 999
  121.0274 346.4 108
//