ACCESSION: MSBNK-Antwerp_Univ-AN116227
RECORD_TITLE: 2-Hydroxyethylhexylsalicylate; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1497
AC$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 7.128 min

MS$FOCUSED_ION: BASE_PEAK 982.9907
MS$FOCUSED_ION: PRECURSOR_M/Z 265.1445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 57586.71
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$SPLASH: splash10-000i-3900000000-9df9dd6e2dd564043a35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0351 C6H5O- 1 93.0346 5.43
  99.082 C6H11O- 1 99.0815 4.72
  113.0987 C7H13O- 1 113.0972 13.58
  121.03 C7H5O2- 1 121.0295 4.08
  127.1109 C8H15O- 1 127.1128 -15.29
  137.0245 C7H5O3- 1 137.0244 0.56
  145.1255 C8H17O2- 1 145.1234 14.79
  265.145 C15H21O4- 1 265.1445 1.84
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  93.0351 11830 355
  99.082 507.6 15
  113.0987 541.7 16
  121.03 230.4 6
  127.1109 271.6 8
  137.0245 33224.6 999
  145.1255 429.7 12
  265.145 445 13
//