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MassBank Record: MSBNK-Antwerp_Univ-AN113726

Mono-isononyl-cyclohexane-1,2-dicarboxylate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-AN113726
RECORD_TITLE: Mono-isononyl-cyclohexane-1,2-dicarboxylate; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1492
AC$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 6.518 min

MS$FOCUSED_ION: BASE_PEAK 297.2087
MS$FOCUSED_ION: PRECURSOR_M/Z 297.2071
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68964.88
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$SPLASH: splash10-0udi-0900000000-78db9f5c2a5fe28d23e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0666 C7H9O- 1 109.0659 6.75
  125.0604 C7H9O2- 1 125.0608 -3.62
  141.1305 C9H17O- 1 141.1285 14.36
  153.0569 C8H9O3- 1 153.0557 7.64
  297.2086 C17H29O4- 1 297.2071 5.1
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  109.0666 10265.1 231
  125.0604 1379 31
  141.1305 346 7
  153.0569 44221 999
  297.2086 1768.4 39
//

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