ACCESSION: MSBNK-Eawag-EQ01109503
RECORD_TITLE: tert-Butyl phenyl glycidyl ether; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-8900000000-d877dd315cc5d6758808
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.29
  91.0541 C7H7+ 1 91.0542 -0.87
  95.049 C6H7O+ 1 95.0491 -1.3
  105.0698 C8H9+ 1 105.0699 -0.37
  107.0491 C7H7O+ 1 107.0491 -0.32
  121.0647 C8H9O+ 1 121.0648 -1.01
  133.0648 C9H9O+ 1 133.0648 0.38
  151.1117 C10H15O+ 1 151.1117 -0.53
  163.1116 C11H15O+ 1 163.1117 -0.74
  177.1273 C12H17O+ 1 177.1274 -0.66
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0699 543878.2 999
  91.0541 25598.4 47
  95.049 16676.4 30
  105.0698 56411.1 103
  107.0491 71843.4 131
  121.0647 52779.5 96
  133.0648 51777.9 95
  151.1117 22727.6 41
  163.1116 141679.5 260
  177.1273 195587.8 359
//
