ACCESSION: MSBNK-Eawag-EQ01140801
RECORD_TITLE: Thymol; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11408

CH$NAME: Thymol
CH$NAME: 5-methyl-2-propan-2-ylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄O
CH$EXACT_MASS: 150.1045
CH$SMILES: CC1=CC(=C(C=C1)C(C)C)O
CH$IUPAC: InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
CH$LINK: CAS 89-83-8
CH$LINK: CHEBI 27607
CH$LINK: KEGG C09908
CH$LINK: LIPIDMAPS LMPR0102090029
CH$LINK: PUBCHEM CID:6989
CH$LINK: INCHIKEY MGSRCZKZVOBKFT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21105998

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-175
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.711 min

MS$FOCUSED_ION: BASE_PEAK 334.1344
MS$FOCUSED_ION: PRECURSOR_M/Z 151.1117
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0udi-0900000000-6a64d2719fdaaac83fae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0699 C6H9+ 1 81.0699 -0.22
  95.0856 C7H11+ 1 95.0855 0.97
  109.0645 C7H9O+ 1 109.0648 -2.71
  109.1012 C8H13+ 1 109.1012 0.43
  123.1169 C9H15+ 1 123.1168 0.28
  151.1116 C10H15O+ 1 151.1117 -0.66
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  81.0699 2671.3 16
  95.0856 1142.7 6
  109.0645 6080.4 37
  109.1012 2402.3 14
  123.1169 56379.8 344
  151.1116 163679.2 999
//