ACCESSION: MSBNK-Antwerp_Univ-AN114825
RECORD_TITLE: Monobutyl 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 69-1472
AC$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 15771.84
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$SPLASH: splash10-00fr-9340000000-0268c7ff389ecfbb1a56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0345 C4H5O- 1 69.0346 -1.71
  71.0495 C4H7O- 1 71.0502 -9.87
  75.0239 C6H3- 1 75.024 -1.33
  77.0396 C6H5- 1 77.0397 -0.4
  121.0287 C7H5O2- 1 121.0295 -6.79
  134.0364 C8H6O2- 1 134.0373 -6.79
  147.0086 C8H3O3- 1 147.0088 -1.2
  149.0985 C10H13O- 1 149.0972 8.98
  177.0936 C11H13O2- 1 177.0921 8.34
  221.0817 C12H13O4- 1 221.0819 -1.2
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  69.0345 769 218
  71.0495 1401.7 397
  75.0239 395.8 112
  77.0396 3521.8 999
  121.0287 819.9 232
  134.0364 242.9 68
  147.0086 320.1 90
  149.0985 276 78
  177.0936 912.6 258
  221.0817 2748.6 779
//