ACCESSION: MSBNK-Eawag-EQ01109505
RECORD_TITLE: tert-Butyl phenyl glycidyl ether; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a4i-9800000000-b6d096ec279a187d8ef2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.23
  79.0542 C6H7+ 1 79.0542 -0.37
  91.0542 C7H7+ 1 91.0542 0.05
  93.0698 C7H9+ 1 93.0699 -0.45
  95.0491 C6H7O+ 1 95.0491 -0.5
  103.0543 C8H7+ 1 103.0542 0.41
  105.0699 C8H9+ 1 105.0699 -0.15
  107.0491 C7H7O+ 1 107.0491 -0.32
  107.0854 C8H11+ 1 107.0855 -0.76
  115.0542 C9H7+ 1 115.0542 -0.28
  117.0696 C9H9+ 1 117.0699 -2.27
  119.0855 C9H11+ 1 119.0855 -0.23
  121.065 C8H9O+ 1 121.0648 1.51
  123.0804 C8H11O+ 1 123.0804 -0.56
  129.0698 C10H9+ 1 129.0699 -0.46
  133.0648 C9H9O+ 1 133.0648 -0.31
  135.0805 C9H11O+ 1 135.0804 0.41
  144.0935 C11H12+ 1 144.0934 1.03
  148.0879 C10H12O+ 1 148.0883 -2.15
  163.1114 C11H15O+ 1 163.1117 -2.33
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0699 253738.6 999
  79.0542 38545.8 151
  91.0542 105520.4 415
  93.0698 17484.4 68
  95.0491 29043.9 114
  103.0543 18264.9 71
  105.0699 144389.9 568
  107.0491 37594.1 148
  107.0854 7676.7 30
  115.0542 10475.8 41
  117.0696 11551.7 45
  119.0855 28816.6 113
  121.065 14709.5 57
  123.0804 36074 142
  129.0698 30411.3 119
  133.0648 16937.5 66
  135.0805 16428 64
  144.0935 25536 100
  148.0879 18809.6 74
  163.1114 18523.6 72
//
