ACCESSION: MSBNK-Antwerp_Univ-AN115126
RECORD_TITLE: Mono-methyl 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 1151
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono-methyl phthalate
CH$NAME: 2-(Methoxycarbonyl)benzoic acid
CH$NAME: 2-methoxycarbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₈O₄
CH$EXACT_MASS: 180.0423
CH$SMILES: COC(=O)C1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)
CH$LINK: CAS 4376-18-5
CH$LINK: CHEBI 89749
CH$LINK: PUBCHEM CID:20392
CH$LINK: INCHIKEY FNJSWIPFHMKRAT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 19207
CH$LINK: COMPTOX DTXSID9040001

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1418
AC$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 0.332 min

MS$FOCUSED_ION: BASE_PEAK 955.9733
MS$FOCUSED_ION: PRECURSOR_M/Z 179.035
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5034.44
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$SPLASH: splash10-004i-9700000000-2b9f6e6bd2277de9ca39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0402 C6H5- 1 77.0397 7.23
  107.0496 C7H7O- 1 107.0502 -6.28
  179.0369 C9H7O4- 1 179.035 10.84
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  77.0402 1846.1 999
  107.0496 997.5 539
  179.0369 505.4 273
//