ACCESSION: MSBNK-Antwerp_Univ-AN113731
RECORD_TITLE: Mono-isononyl-cyclohexane-1,2-dicarboxylate; LC-ESI-QTOF; MS2; CE: 35eV; 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 1137
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Mono-isononyl-cyclohexane-1,2-dicarboxylate
CH$NAME: (1S,2R)-2-(4-methyloctoxycarbonyl)cyclohexane-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₃₀O₄
CH$EXACT_MASS: 298.2144
CH$SMILES: CCCCC(C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
CH$IUPAC: InChI=1S/C17H30O4/c1-3-4-8-13(2)9-7-12-21-17(20)15-11-6-5-10-14(15)16(18)19/h13-15H,3-12H2,1-2H3,(H,18,19)/t13?,14-,15+/m0/s1
CH$LINK: PUBCHEM CID:155898865
CH$LINK: INCHIKEY IGGVQTVKZINOGK-NOYMGPGASA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1462
AC$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 6.513 min

MS$FOCUSED_ION: BASE_PEAK 297.2066
MS$FOCUSED_ION: PRECURSOR_M/Z 297.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28882.55
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$SPLASH: splash10-0a4i-0900000000-a2d2fb8875bcf9d89dfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0395 C6H5- 1 77.0397 -2.06
  97.0642 C6H9O- 1 97.0659 -17.8
  107.0503 C7H7O- 1 107.0502 0.59
  109.0658 C7H9O- 1 109.0659 -1.16
  125.0604 C7H9O2- 1 125.0608 -2.84
  139.1125 C9H15O- 1 139.1128 -2.49
  141.129 C9H17O- 1 141.1285 3.27
  153.0555 C8H9O3- 1 153.0557 -1.55
  183.0086 C11H3O3- 1 183.0088 -0.94
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0395 547.6 33
  97.0642 202.3 12
  107.0503 1138.7 69
  109.0658 16442.1 999
  125.0604 2427 147
  139.1125 425 25
  141.129 950.8 57
  153.0555 1971.9 119
  183.0086 236.5 14
//