ACCESSION: MSBNK-Antwerp_Univ-AN121538
RECORD_TITLE: 2,2`-{Propane-2,2-diylbis[(4,1-phenylene)oxymethylene]}bis(oxirane); LC-ESI-QTOF; MS2; CE: 20eV; 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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1442
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 89293.38
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: splash10-0006-0900000000-d64c39cf7be79854d8f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O+ 1 57.0335 18.66
59.05 C3H7O+ 1 59.0491 15.23
91.0555 C7H7+ 1 91.0542 13.93
95.0493 C6H7O+ 1 95.0491 1.17
105.0698 C8H9+ 1 105.0699 -0.48
107.0493 C7H7O+ 1 107.0491 1.86
107.0852 C8H11+ 1 107.0855 -3.21
109.0655 C7H9O+ 1 109.0648 6.44
111.0427 C6H7O2+ 1 111.0441 -12.13
117.0706 C9H9+ 1 117.0699 5.9
119.0869 C9H11+ 1 119.0855 11.73
131.085 C10H11+ 1 131.0855 -3.71
132.0953 C10H12+ 1 132.0934 14.82
133.0993 C10H13+ 1 133.1012 -14.07
135.0802 C9H11O+ 1 135.0804 -1.68
145.0642 C10H9O+ 1 145.0648 -4.18
147.0442 C9H7O2+ 1 147.0441 1.28
147.0786 C10H11O+ 1 147.0804 -12.24
159.0819 C11H11O+ 1 159.0804 9.3
161.0954 C11H13O+ 1 161.0961 -4.13
173.0931 C12H13O+ 1 173.0961 -17.08
191.106 C12H15O2+ 1 191.1067 -3.4
220.1226 C17H16+ 1 220.1247 -9.48
222.1001 C16H14O+ 1 222.1039 -17.29
249.1266 C18H17O+ 1 249.1274 -3.09
252.1146 C17H16O2+ 1 252.1145 0.56
281.1539 C19H21O2+ 1 281.1536 0.98
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
57.0346 1264.6 31
59.05 295.3 7
91.0555 396.1 9
95.0493 213 5
105.0698 647 16
107.0493 2369.1 59
107.0852 266.8 6
109.0655 288.1 7
111.0427 227.3 5
117.0706 289 7
119.0869 397.8 9
131.085 245.4 6
132.0953 202.9 5
133.0993 630 15
135.0802 16378.6 409
145.0642 489.5 12
147.0442 561.9 14
147.0786 373.1 9
159.0819 374.3 9
161.0954 10922.2 272
173.0931 919 22
191.106 39991.8 999
220.1226 360.4 9
222.1001 321.1 8
249.1266 202 5
252.1146 206.1 5
281.1539 347.2 8
//
