ACCESSION: MSBNK-Antwerp_Univ-AN115727
RECORD_TITLE: Mono-carboxy-isononyl phthalate; LC-ESI-QTOF; MS2; CE: 15eV; 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 1157
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono-carboxy-isononyl phthalate
CH$NAME: Mono-carboxy isononyl phthalate
CH$NAME: 2-(9-carboxynonan-2-yloxycarbonyl)benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₄O₆
CH$EXACT_MASS: 336.1573
CH$SMILES: CC(CCCCCCCC(=O)O)OC(=O)C1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C18H24O6/c1-13(9-5-3-2-4-6-12-16(19)20)24-18(23)15-11-8-7-10-14(15)17(21)22/h7-8,10-11,13H,2-6,9,12H2,1H3,(H,19,20)(H,21,22)
CH$LINK: CHEBI 165209
CH$LINK: PUBCHEM CID:145459124
CH$LINK: INCHIKEY IOWADRRGIUUGJH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58785100

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1496
AC$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 2.802 min

MS$FOCUSED_ION: BASE_PEAK 335.1508
MS$FOCUSED_ION: PRECURSOR_M/Z 335.15
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 76145.63
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$SPLASH: splash10-000i-0900000000-8a4cd655663f5152287f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0394 C6H5- 1 77.0397 -3.81
  121.0295 C7H5O2- 1 121.0295 -0.18
  139.1127 C9H15O- 1 139.1128 -0.9
  147.0091 C8H3O3- 1 147.0088 2.48
  165.0192 C8H5O4- 1 165.0193 -0.7
  169.1251 C10H17O2- 1 169.1234 9.92
  185.1179 C10H17O3- 1 185.1183 -2.13
  187.1343 C10H19O3- 1 187.134 1.85
  188.1382 C10H20O3- 1 188.1418 -19.12
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0394 1871 34
  121.0295 6944.7 126
  139.1127 288.8 5
  147.0091 343.6 6
  165.0192 1487 27
  169.1251 206.2 3
  185.1179 375.9 6
  187.1343 54740.6 999
  188.1382 441.2 8
//