ACCESSION: MSBNK-Eawag-EQ01109504
RECORD_TITLE: tert-Butyl phenyl glycidyl ether; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11095
CH$NAME: tert-Butyl phenyl glycidyl ether
CH$NAME: p-tert-Butylphenyl glycidyl ether
CH$NAME: 2-[(4-tert-butylphenoxy)methyl]oxirane
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H18O2
CH$EXACT_MASS: 206.1306798
CH$SMILES: CC(C)(C)C1=CC=C(OCC2CO2)C=C1
CH$IUPAC: InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3
CH$LINK: CAS 3101-60-8
CH$LINK: PUBCHEM CID:18360
CH$LINK: INCHIKEY HHRACYLRBOUBKM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 17339
AC$INSTRUMENT: Q Exactive Plus
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.128 min
MS$FOCUSED_ION: BASE_PEAK 224.1645
MS$FOCUSED_ION: PRECURSOR_M/Z 207.138
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6069981.77
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0a4i-8900000000-2a349cb889f74663773e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.36
  91.0542 C7H7+ 1 91.0542 0.22
  95.0491 C6H7O+ 1 95.0491 -0.01
  105.0698 C8H9+ 1 105.0699 -0.3
  107.0491 C7H7O+ 1 107.0491 -0.46
  119.0854 C9H11+ 1 119.0855 -0.87
  121.0648 C8H9O+ 1 121.0648 0.37
  123.0804 C8H11O+ 1 123.0804 -0.43
  131.0857 C10H11+ 1 131.0855 0.98
  133.0649 C9H9O+ 1 133.0648 0.84
  135.0805 C9H11O+ 1 135.0804 0.07
  135.1167 C10H15+ 1 135.1168 -1.12
  144.0936 C11H12+ 1 144.0934 1.45
  148.0883 C10H12O+ 1 148.0883 0.32
  163.1115 C11H15O+ 1 163.1117 -1.3
  177.1273 C12H17O+ 1 177.1274 -0.31
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0699 354922.5 999
  91.0542 55358.6 155
  95.0491 16402.7 46
  105.0698 99154.8 279
  107.0491 59343.8 167
  119.0854 18677 52
  121.0648 27652.3 77
  123.0804 34815 97
  131.0857 12106.5 34
  133.0649 26021.2 73
  135.0805 17461.1 49
  135.1167 14391.4 40
  144.0936 14459.9 40
  148.0883 8122.3 22
  163.1115 71757.5 201
  177.1273 31784.5 89
//
