ACCESSION: MSBNK-Eawag-EQ01108103
RECORD_TITLE: 1,4-Cyclohexanedicarboxylic acid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11081
CH$NAME: 1,4-Cyclohexanedicarboxylic acid
CH$NAME: cyclohexane-1,4-dicarboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H12O4
CH$EXACT_MASS: 172.0735589
CH$SMILES: OC(=O)C1CCC(CC1)C(O)=O
CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)
CH$LINK: CAS 619-81-8
CH$LINK: CHEBI 145052
CH$LINK: PUBCHEM CID:14106
CH$LINK: INCHIKEY PXGZQGDTEZPERC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13484
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-198
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.208 min
MS$FOCUSED_ION: BASE_PEAK 155.0702
MS$FOCUSED_ION: PRECURSOR_M/Z 173.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-001i-9800000000-d42da954f36affa6d1c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0698 C6H9+ 1 81.0699 -1.15
  99.0805 C6H11O+ 1 99.0804 0.93
  109.0647 C7H9O+ 1 109.0648 -0.99
  127.0752 C7H11O2+ 1 127.0754 -1.11
  155.0703 C8H11O3+ 1 155.0703 0.44
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  81.0698 2476876.2 999
  99.0805 27700.7 11
  109.0647 964318.2 388
  127.0752 1134562.6 457
  155.0703 176097.5 71
//
