ACCESSION: MSBNK-Antwerp_Univ-AN114336
RECORD_TITLE: Mono(2-propyl-6-carboxyhexyl) phthalate; LC-ESI-QTOF; MS2; CE: 60eV; R=7000; [M-H]-
DATE: 2021.08.05
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 1143
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono(2-propyl-6-carboxyhexyl) phthalate
CH$NAME: 2-(((6-Carboxy-2-propylhexyl)oxy)carbonyl)benzoic acid
CH$NAME: 2-(6-carboxy-2-propylhexoxy)carbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₄O₆
CH$EXACT_MASS: 336.1573
CH$SMILES: CCCC(CCCCC(=O)O)COC(=O)c1ccccc1C(=O)O
CH$IUPAC: InChI=1S/C18H24O6/c1-2-7-13(8-3-6-11-16(19)20)12-24-18(23)15-10-5-4-9-14(15)17(21)22/h4-5,9-10,13H,2-3,6-8,11-12H2,1H3,(H,19,20)(H,21,22)
CH$LINK: PUBCHEM CID:139036037
CH$LINK: INCHIKEY DPQMLPCFIOCYFY-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1455
AC$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 2.841 min

MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 335.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2914.07
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$SPLASH: splash10-004i-9000000000-33463cc2250ae2dd4736
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0236 C6H3- 1 75.024 -6.11
  77.0394 C6H5- 1 77.0397 -3.9
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  75.0236 338.5 220
  77.0394 1530.9 999
//