ACCESSION: MSBNK-Antwerp_Univ-AN113830
RECORD_TITLE: Cyclohexane-1,2-dicarboxylic mono carboxyisooctyl ester; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-1498
AC$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 4.010 min

MS$FOCUSED_ION: BASE_PEAK 327.1819
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1813
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 43375.73
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$SPLASH: splash10-0kmi-0900000000-28d588880a4a8cf927b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0498 C7H7O- 1 107.0502 -4.02
  109.0662 C7H9O- 1 109.0659 3.04
  123.0817 C8H11O- 1 123.0815 1.1
  125.0607 C7H9O2- 1 125.0608 -1
  125.0957 C8H13O- 1 125.0972 -11.64
  127.0774 C7H11O2- 1 127.0765 7.61
  127.1132 C8H15O- 1 127.1128 2.87
  153.0559 C8H9O3- 1 153.0557 1.28
  154.0608 C8H10O3- 1 154.0635 -17.67
  171.0664 C8H11O4- 1 171.0663 0.56
  171.1006 C9H15O3- 1 171.1027 -12.32
  173.1189 C9H17O3- 1 173.1183 3.27
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  107.0498 236.9 20
  109.0662 11162.6 983
  123.0817 255 22
  125.0607 1311 115
  125.0957 320.1 28
  127.0774 963.7 84
  127.1132 2649.3 233
  153.0559 5943.2 523
  154.0608 207.9 18
  171.0664 579 51
  171.1006 434.8 38
  173.1189 11338.6 999
//