ACCESSION: MSBNK-Antwerp_Univ-AN123927
RECORD_TITLE: 4-tert-Octylphenol; LC-ESI-QTOF; MS2; CE: 15eV; R=7000; [M-H]-
DATE: 2021.08.13
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 1239
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 4-tert-Octylphenol
CH$NAME: 4-(2,4,4-trimethylpentan-2-yl)phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂O
CH$EXACT_MASS: 206.1671
CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
CH$IUPAC: InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
CH$LINK: CAS 140-66-9
CH$LINK: CHEBI 34445
CH$LINK: KEGG C14205
CH$LINK: PUBCHEM CID:8814
CH$LINK: INCHIKEY ISAVYTVYFVQUDY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8483
CH$LINK: COMPTOX DTXSID9022360

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 61-1304
AC$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 5.207 min

MS$FOCUSED_ION: BASE_PEAK 955.9717
MS$FOCUSED_ION: PRECURSOR_M/Z 205.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6795.23
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$SPLASH: splash10-0a4i-0390000000-5996b209cae4635af4c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0665 C9H9O- 1 133.0659 4.43
  134.0735 C9H10O- 1 134.0737 -1.64
  205.1594 C14H21O- 1 205.1598 -2.03
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  133.0665 1122.1 303
  134.0735 245.8 66
  205.1594 3693.2 999
//