ACCESSION: MSBNK-Antwerp_Univ-AN115529
RECORD_TITLE: Mono-hydroxy-isononyl phthalate; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1483
AC$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 78706.34
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$SPLASH: splash10-00b9-9800000000-86b35e313bb30e053858
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0352 C3H5O- 1 57.0346 11.36
  71.0505 C4H7O- 1 71.0502 3.75
  75.0237 C6H3- 1 75.024 -4.35
  77.0402 C6H5- 1 77.0397 6.76
  107.0505 C7H7O- 1 107.0502 2.53
  113.0968 C7H13O- 1 113.0972 -3.24
  119.0148 C7H3O2- 1 119.0139 8.32
  121.0297 C7H5O2- 1 121.0295 1.64
  127.1126 C8H15O- 1 127.1128 -1.97
  137.098 C9H13O- 1 137.0972 5.56
  147.0084 C8H3O3- 1 147.0088 -2.49
  155.1093 C9H15O2- 1 155.1078 9.75
  157.1229 C9H17O2- 1 157.1234 -3.5
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0352 718.9 22
  71.0505 273.6 8
  75.0237 718.2 22
  77.0402 32087.9 999
  107.0505 410 12
  113.0968 514.1 16
  119.0148 273.2 8
  121.0297 28026 872
  127.1126 502.8 15
  137.098 369 11
  147.0084 1479.8 46
  155.1093 434 13
  157.1229 754.7 23
//