ACCESSION: MSBNK-Antwerp_Univ-AN115528
RECORD_TITLE: Mono-hydroxy-isononyl 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 1155
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono-hydroxy-isononyl phthalate
CH$NAME: 1,2-Benzenedicarboxylic Acid 1-(7-Hydroxy-4-methyloctyl) Ester
CH$NAME: 2-(7-hydroxy-4-methyloctoxy)carbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₄O₅
CH$EXACT_MASS: 308.1624
CH$SMILES: CC(O)CCC(C)CCCOC(=O)C1=CC=CC=C1C(O)=O
CH$IUPAC: InChI=1S/C17H24O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h3-4,7-8,12-13,18H,5-6,9-11H2,1-2H3,(H,19,20)
CH$LINK: PUBCHEM CID:102401880
CH$LINK: INCHIKEY RWCHSWLUPRJYEX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 48059182
CH$LINK: COMPTOX DTXSID501009361

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-1499
AC$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 3.734 min

MS$FOCUSED_ION: BASE_PEAK 307.1558
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1551
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 102543.17
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$SPLASH: splash10-00fr-5900000000-73150ea2a9da869958ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0356 C3H5O- 1 57.0346 16.98
  75.0239 C6H3- 1 75.024 -1.69
  77.0399 C6H5- 1 77.0397 3.58
  113.0967 C7H13O- 1 113.0972 -4.04
  119.0139 C7H3O2- 1 119.0139 0.62
  121.03 C7H5O2- 1 121.0295 3.74
  123.0828 C8H11O- 1 123.0815 10.64
  127.1131 C8H15O- 1 127.1128 2.06
  137.0968 C9H13O- 1 137.0972 -2.59
  139.1108 C9H15O- 1 139.1128 -14.5
  147.0088 C8H3O3- 1 147.0088 -0.03
  155.1075 C9H15O2- 1 155.1078 -1.53
  157.1246 C9H17O2- 1 157.1234 7.9
  159.1377 C9H19O2- 1 159.1391 -8.36
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  57.0356 491.2 10
  75.0239 583.6 11
  77.0399 30064.7 617
  113.0967 402.7 8
  119.0139 263.4 5
  121.03 48638.5 999
  123.0828 209.2 4
  127.1131 439.9 9
  137.0968 255.8 5
  139.1108 255.2 5
  147.0088 2627 53
  155.1075 439.3 9
  157.1246 1642 33
  159.1377 236.9 4
//