ACCESSION: MSBNK-Antwerp_Univ-AN113929
RECORD_TITLE: Cyclohexane-1,2-dicarboxylic mono hydroxyisononyl ester; LC-ESI-QTOF; MS2; CE: 25eV; 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 1139
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Cyclohexane-1,2-dicarboxylic mono hydroxyisononyl ester
CH$NAME: (1S,2R)-2-(7-hydroxy-4-methyloctoxy)carbonylcyclohexane-1-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₃₀O₅
CH$EXACT_MASS: 314.2093
CH$SMILES: CC(O)CCC(C)CCCOC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
CH$IUPAC: InChI=1S/C17H30O5/c1-12(9-10-13(2)18)6-5-11-22-17(21)15-8-4-3-7-14(15)16(19)20/h12-15,18H,3-11H2,1-2H3,(H,19,20)/t12?,13?,14-,15+/m0/s1
CH$LINK: PUBCHEM CID:155898868
CH$LINK: INCHIKEY WPTRTTWYMWWUTQ-PFSRBDOWSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1495
AC$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 5.148 min

MS$FOCUSED_ION: BASE_PEAK 313.203
MS$FOCUSED_ION: PRECURSOR_M/Z 313.202
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 86409.78
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$SPLASH: splash10-0pb9-0900000000-8780f0d7d1eee0b14eb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0498 C4H7O- 1 71.0502 -6.65
  81.0703 C6H9- 1 81.071 -8.01
  107.0513 C7H7O- 1 107.0502 9.69
  109.0663 C7H9O- 1 109.0659 3.81
  113.0946 C7H13O- 1 113.0972 -22.71
  125.061 C7H9O2- 1 125.0608 1.45
  153.0563 C8H9O3- 1 153.0557 3.74
  154.0602 C8H10O3- 1 154.0635 -21.53
  157.1237 C9H17O2- 1 157.1234 2.02
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  71.0498 203.1 5
  81.0703 679.1 17
  107.0513 290.1 7
  109.0663 38868.4 999
  113.0946 569 14
  125.061 4608 118
  153.0563 28049.9 720
  154.0602 212.6 5
  157.1237 359.7 9
//