ACCESSION: MSBNK-Antwerp_Univ-AN116230
RECORD_TITLE: 2-Hydroxyethylhexylsalicylate; LC-ESI-QTOF; MS2; CE: 30eV; 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 1162
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 2-Hydroxyethylhexylsalicylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₂O₄
CH$EXACT_MASS: 266.1518
CH$SMILES: CCCCC(COC(=O)c1ccccc1O)C(C)O
CH$IUPAC: InChI=1S/C15H22O4/c1-3-4-7-12(11(2)16)10-19-15(18)13-8-5-6-9-14(13)17/h5-6,8-9,11-12,16-17H,3-4,7,10H2,1-2H3
CH$LINK: INCHIKEY KULBMKDJNJVMBC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-1486
AC$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 7.274 min

MS$FOCUSED_ION: BASE_PEAK 982.9903
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 30840.88
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$SPLASH: splash10-0006-9100000000-291d05ccecb258c03d1d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0403 C5H5- 1 65.0397 10.12
  91.0185 C6H3O- 1 91.0189 -4.29
  93.0346 C6H5O- 1 93.0346 0.36
  99.0808 C6H11O- 1 99.0815 -7.01
  113.0977 C7H13O- 1 113.0972 4.17
  137.0242 C7H5O3- 1 137.0244 -1.64
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.0403 302.9 15
  91.0185 211.1 11
  93.0346 19119.2 999
  99.0808 799.9 41
  113.0977 342.2 17
  137.0242 3573.9 186
//