ACCESSION: MSBNK-Antwerp_Univ-AN113833
RECORD_TITLE: Cyclohexane-1,2-dicarboxylic mono carboxyisooctyl ester; LC-ESI-QTOF; MS2; CE: 45eV; 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 1138
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Cyclohexane-1,2-dicarboxylic mono carboxyisooctyl ester
CH$NAME: (1S,2R)-2-(7-carboxy-4-methylheptoxy)carbonylcyclohexane-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₈O₆
CH$EXACT_MASS: 328.1886
CH$SMILES: CC(CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CCCC(=O)O
CH$IUPAC: InChI=1S/C17H28O6/c1-12(6-4-10-15(18)19)7-5-11-23-17(22)14-9-3-2-8-13(14)16(20)21/h12-14H,2-11H2,1H3,(H,18,19)(H,20,21)/t12?,13-,14+/m0/s1
CH$LINK: PUBCHEM CID:155898864
CH$LINK: INCHIKEY HGYNPCSGHWFMTB-KFTPUPIBSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1328
AC$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 3.969 min

MS$FOCUSED_ION: BASE_PEAK 980.0164
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1813
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6188.61
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$SPLASH: splash10-0a6r-0900000000-1fb5100363cc5fbb2267
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0661 C7H9O- 1 109.0659 2.34
  125.0603 C7H9O2- 1 125.0608 -4.3
  127.0748 C7H11O2- 1 127.0765 -13.2
  127.1125 C8H15O- 1 127.1128 -2.51
  153.0563 C8H9O3- 1 153.0557 3.82
  173.119 C9H17O3- 1 173.1183 4.14
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  109.0661 2180.1 999
  125.0603 203.2 93
  127.0748 631.7 289
  127.1125 596.6 273
  153.0563 379.7 174
  173.119 413.8 189
//