ACCESSION: MSBNK-Athens_Univ-AU581150
RECORD_TITLE: Bisphenol A (3-chloro-2-hydroxypropyl) glycidyl ether; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+NH4]+
DATE: 2019.11.23
AUTHORS: Varvara Nikolopoulou, Anthi Panara, Maria Christina Nika, Nikolaos S. Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 5811
CH$NAME: Bisphenol A (3-chloro-2-hydroxypropyl) glycidyl ether
CH$NAME: Bisphenol A (3-chloro-2-hydroxypropyl)glycidyl ether
CH$NAME: 1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H25ClO4
CH$EXACT_MASS: 376.1441
CH$SMILES: CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC(CCl)O
CH$IUPAC: InChI=1S/C21H25ClO4/c1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20/h3-10,17,20,23H,11-14H2,1-2H3
CH$LINK: CAS
13836-48-1
CH$LINK: PUBCHEM
CID:4169196
CH$LINK: INCHIKEY
HLLOKZYCSSQYEB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3380692
AC$INSTRUMENT: Bruker maXis Impact
AC$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 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.123 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 394.1782
MS$FOCUSED_ION: PRECURSOR_M/Z 394.1791
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.13.0
PK$SPLASH: splash10-004i-0790000000-e328550ef39d8a6c0dcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
135.0791 C3H16ClO3+ 3 135.0782 6.45
136.083 C3H17ClO3+ 1 136.0861 -22.39
149.0233 C8H5O3+ 3 149.0233 -0.15
150.0248 C9H7Cl+ 1 150.0231 11.51
161.0951 C11H13O+ 3 161.0961 -6.4
162.0986 C5H19ClO3+ 1 162.1017 -19.29
173.0953 C12H13O+ 3 173.0961 -4.77
191.1058 C12H15O2+ 3 191.1067 -4.34
192.1098 C6H21ClO4+ 2 192.1123 -12.71
193.1135 C11H15NO2+ 1 193.1097 19.4
227.0829 C12H16ClO2+ 2 227.0833 -1.76
228.086 C17H10N+ 2 228.0808 22.74
229.0802 C15H14Cl+ 1 229.0779 10.11
230.0829 C13H12NO3+ 2 230.0812 7.38
347.1429 C20H24ClO3+ 1 347.1408 5.77
349.1423 C19H24ClNO3+ 1 349.1439 -4.67
359.1378 C21H24ClO3+ 1 359.1408 -8.39
394.1782 C21H29ClNO4+ 1 394.178 0.71
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
135.0791 9320 114
136.083 636 7
149.0233 592 7
150.0248 436 5
161.0951 24796 304
162.0986 2428 29
173.0953 1552 19
191.1058 50664 622
192.1098 5588 68
193.1135 496 6
227.0829 81336 999
228.086 9628 118
229.0802 20852 256
230.0829 2296 28
347.1429 1608 19
349.1423 476 5
359.1378 528 6
394.1782 2212 27
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