ACCESSION: MSBNK-ACES_SU-AS000024
RECORD_TITLE: 3,5-Di-tert-butyl-4-hydroxybenzyl alcohol; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: 3,5-Di-tert-butyl-4-hydroxybenzyl alcohol
CH$NAME: 2,6-ditert-butyl-4-(hydroxymethyl)phenol
CH$COMPOUND_CLASS: Food Additives; Benzene Derivatives; Phenols; Cresols; Alkylbenzenes
CH$FORMULA: C₁₅H₂₄O₂
CH$EXACT_MASS: 236.1776
CH$SMILES: OC=1C(=CC(=CC1C(C)(C)C)CO)C(C)(C)C
CH$IUPAC: InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.143200
AC$CHROMATOGRAPHY: UOA_RTI 679.9800
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 235.16982
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1702
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-000i-0290000000-e5e2d00802a97c5784e6
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  130.04245 629868 58
  131.04613 93619 9
  144.05782 271283 25
  145.05972 61886 6
  145.06628 976410 89
  146.06926 127101 12
  160.08972 1755961 161
  161.09244 131187 12
  201.12866 64988 6
  214.17792 156336 14
  217.15996 1319901 121
  218.16307 181094 17
  235.16982 10918400 999
  236.17375 1810711 166
  237.1763 102559 9
//