ACCESSION: MSBNK-Antwerp_Univ-AN116127
RECORD_TITLE: 2-Ethyl-oxo-hexylsalicylate; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M-H]-
DATE: 2021.08.06
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 1161
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 2-Ethyl-oxo-hexylsalicylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₀O₄
CH$EXACT_MASS: 264.1362
CH$SMILES: CCC(CCC(C)=O)COC(=O)c1ccccc1O
CH$IUPAC: InChI=1S/C15H20O4/c1-3-12(9-8-11(2)16)10-19-15(18)13-6-4-5-7-14(13)17/h4-7,12,17H,3,8-10H2,1-2H3
CH$LINK: INCHIKEY NYIGBVYKJGITTA-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 54-1495
AC$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 6.776 min

MS$FOCUSED_ION: BASE_PEAK 982.9907
MS$FOCUSED_ION: PRECURSOR_M/Z 263.1289
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23257.88
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$SPLASH: splash10-000i-3900000000-3bfea99b742cb78fe139
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0346 C6H5O- 1 93.0346 0.54
  97.0682 C6H9O- 1 97.0659 23.62
  119.0494 C8H7O- 1 119.0502 -7.42
  135.0461 C8H7O2- 1 135.0452 7.38
  137.024 C7H5O3- 1 137.0244 -2.82
  221.1187 C13H17O3- 1 221.1183 1.7
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  93.0346 5110.4 413
  97.0682 260.3 21
  119.0494 321.9 26
  135.0461 236.3 19
  137.024 12358.9 999
  221.1187 1205.2 97
//