ACCESSION: MSBNK-Antwerp_Univ-AN121637
RECORD_TITLE: 2,2`-{Methylenebis[(4,1-phenylene)oxymethylene]}bis(oxirane); LC-ESI-QTOF; MS2; CE: 10eV; 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 1216
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
CH$NAME: 2,2`-{Methylenebis[(4,1-phenylene)oxymethylene]}bis(oxirane)
CH$NAME: Bis(4-glycidyloxyphenyl)methane
CH$NAME: 2-[[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H20O4
CH$EXACT_MASS: 312.1362
CH$SMILES: C1C(O1)COC2=CC=C(C=C2)CC3=CC=C(C=C3)OCC4CO4
CH$IUPAC: InChI=1S/C19H20O4/c1-5-16(20-10-18-12-22-18)6-2-14(1)9-15-3-7-17(8-4-15)21-11-19-13-23-19/h1-8,18-19H,9-13H2
CH$LINK: CAS
2095-03-6
CH$LINK: CHEBI
142451
CH$LINK: PUBCHEM
CID:91511
CH$LINK: INCHIKEY
XUCHXOAWJMEFLF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82632
CH$LINK: COMPTOX
DTXSID4044872
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1423
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.399 min
MS$FOCUSED_ION: BASE_PEAK 330.1701
MS$FOCUSED_ION: PRECURSOR_M/Z 330.17
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 236132.74
MS$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$SPLASH: splash10-000i-0961000000-df59f3427ce6b3d0c40b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0574 H10O4+ 1 74.0574 0.87
119.0828 C9H11+ 1 119.0855 -22.87
143.0824 C11H11+ 1 143.0855 -22.09
161.0928 C11H13O+ 1 161.0961 -20.46
164.0744 C9H10NO2+ 1 164.0706 23.29
169.0607 C12H9O+ 1 169.0648 -23.93
177.0866 C11H13O2+ 1 177.091 -24.92
178.0866 C10H12NO2+ 1 178.0863 2.02
180.0974 C14H12+ 2 180.0934 22.71
189.0865 C12H13O2+ 1 189.091 -23.9
191.0773 C14H9N+ 1 191.073 22.97
194.0678 C14H10O+ 1 194.0726 -24.58
207.0971 C12H15O3+ 1 207.1016 -21.64
209.091 C15H13O+ 1 209.0961 -24.54
211.0711 C14H11O2+ 1 211.0754 -20.3
213.088 C14H13O2+ 1 213.091 -14.09
220.0839 C16H12O+ 1 220.0883 -19.78
225.1521 C16H19N+ 2 225.1512 4.05
236.0795 C16H12O2+ 1 236.0832 -15.71
237.087 C16H13O2+ 1 237.091 -16.9
237.1252 C17H17O+ 1 237.1274 -9.09
240.1086 C16H16O2+ 1 240.1145 -24.29
244.0806 C17H10NO+ 1 244.0757 20
248.079 C17H12O2+ 1 248.0832 -16.7
249.0838 C16H11NO2+ 1 249.0784 21.6
251.1006 C17H15O2+ 1 251.1067 -23.99
253.1173 C17H17O2+ 1 253.1223 -19.94
255.0942 C15H13NO3+ 1 255.089 20.54
265.1172 C18H17O2+ 1 265.1223 -19.25
266.0885 C17H14O3+ 1 266.0937 -19.75
267.0971 C17H15O3+ 1 267.1016 -16.73
277.1158 C18H15NO2+ 2 277.1097 21.97
295.1263 C18H17NO3+ 2 295.1203 20.33
313.1394 C19H21O4+ 1 313.1434 -12.75
330.1651 C19H24NO4+ 1 330.17 -14.71
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
74.0574 515.2 29
119.0828 634.3 35
143.0824 522.9 29
161.0928 758.8 42
164.0744 1137.3 64
169.0607 290.2 16
177.0866 5812.9 327
178.0866 296.7 16
180.0974 1176.2 66
189.0865 17716.7 999
191.0773 204.2 11
194.0678 261.6 14
207.0971 5963.5 336
209.091 539.4 30
211.0711 823.9 46
213.088 225.4 12
220.0839 260.5 14
225.1521 271.4 15
236.0795 1023.3 57
237.087 1973.3 111
237.1252 394.6 22
240.1086 356 20
244.0806 219.4 12
248.079 422.2 23
249.0838 1472.6 83
251.1006 665.2 37
253.1173 331.7 18
255.0942 283.6 15
265.1172 1372.8 77
266.0885 965.2 54
267.0971 1647.2 92
277.1158 606.2 34
295.1263 964.9 54
313.1394 640.2 36
330.1651 4594.2 259
//
