ACCESSION: MSBNK-Antwerp_Univ-AN121539
RECORD_TITLE: 2,2`-{Propane-2,2-diylbis[(4,1-phenylene)oxymethylene]}bis(oxirane); LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+
DATE: 2021.08.17
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1215
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 2,2`-{Propane-2,2-diylbis[(4,1-phenylene)oxymethylene]}bis(oxirane)
CH$NAME: Bisphenol A diglycidyl ether
CH$NAME: 2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₂₄O₄
CH$EXACT_MASS: 340.1675
CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4
CH$IUPAC: InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3
CH$LINK: CAS 1675-54-3
CH$LINK: CHEBI 34578
CH$LINK: KEGG C14348
CH$LINK: PUBCHEM CID:2286
CH$LINK: INCHIKEY LCFVJGUPQDGYKZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2199
CH$LINK: COMPTOX DTXSID6024624

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-1377
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 10/90 at 1.5 min, 5/95 at 5 min, 5/95 at 7.5 min, 80/20 at 7.6 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.576 min

MS$FOCUSED_ION: BASE_PEAK 358.2011
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 46063.56
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 3.1.1

PK$SPLASH: splash10-0a4r-1900000000-c2a1b9f41c7876b2c32b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O+ 1 57.0335 17.2
  77.0396 C6H5+ 1 77.0386 13.22
  79.054 C6H7+ 1 79.0542 -2.91
  91.0548 C7H7+ 1 91.0542 6.73
  93.0681 C7H9+ 1 93.0699 -19.05
  95.0489 C6H7O+ 1 95.0491 -2.53
  105.0707 C8H9+ 1 105.0699 7.61
  107.0493 C7H7O+ 1 107.0491 1.73
  115.0544 C9H7+ 1 115.0542 1.11
  117.0699 C9H9+ 1 117.0699 0.54
  118.0759 C9H10+ 1 118.0777 -15.62
  119.0495 C8H7O+ 1 119.0491 2.94
  119.0844 C9H11+ 1 119.0855 -9.81
  121.0676 C8H9O+ 1 121.0648 23.3
  133.0637 C9H9O+ 1 133.0648 -8.44
  133.1024 C10H13+ 1 133.1012 9.25
  135.0801 C9H11O+ 1 135.0804 -2.57
  145.0644 C10H9O+ 1 145.0648 -2.62
  147.0786 C10H11O+ 1 147.0804 -12.49
  161.0963 C11H13O+ 1 161.0961 1.45
  178.0797 C14H10+ 1 178.0777 11.42
  181.0622 C13H9O+ 1 181.0648 -14.32
  191.1067 C12H15O2+ 1 191.1067 0.2
  206.1074 C16H14+ 1 206.109 -7.81
  222.1 C16H14O+ 1 222.1039 -17.53
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  57.0345 1292.4 108
  77.0396 1110.4 92
  79.054 1083.5 90
  91.0548 1316.4 110
  93.0681 281.4 23
  95.0489 1545.7 129
  105.0707 1320.3 110
  107.0493 11045.6 923
  115.0544 674.2 56
  117.0699 634.2 53
  118.0759 207.5 17
  119.0495 206.4 17
  119.0844 282.6 23
  121.0676 230.7 19
  133.0637 962.4 80
  133.1024 257.4 21
  135.0801 11952 999
  145.0644 380.5 31
  147.0786 235.7 19
  161.0963 1411.4 117
  178.0797 384 32
  181.0622 288.3 24
  191.1067 1586.2 132
  206.1074 224 18
  222.1 1030.8 86
//