ACCESSION: MSBNK-Athens_Univ-AU581152
RECORD_TITLE: Bisphenol A (3-chloro-2-hydroxypropyl) glycidyl ether; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.115 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$FOCUSED_ION: BASE_PEAK 394.1784
MS$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: splash10-000i-0910000000-97f8da96f40a5539c408
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 2 115.0542 -4.63
117.0704 C9H9+ 2 117.0699 4.55
119.0491 C8H7O+ 3 119.0491 -0.68
128.0619 C10H8+ 2 128.0621 -1.22
133.0641 C9H9O+ 3 133.0648 -5.43
133.1009 C10H13+ 2 133.1012 -2.33
135.0796 C9H11O+ 3 135.0804 -6.45
136.0827 C3H17ClO3+ 1 136.0861 -24.65
147.0787 C4H16ClO3+ 3 147.0782 2.95
149.0235 C8H5O3+ 3 149.0233 0.97
161.095 C11H13O+ 3 161.0961 -6.58
162.0986 C5H19ClO3+ 1 162.1017 -19.18
173.0956 C12H13O+ 3 173.0961 -2.9
191.1057 C12H15O2+ 3 191.1067 -5.21
192.1089 C6H21ClO4+ 1 192.1123 -17.87
227.0828 C12H16ClO2+ 2 227.0833 -2.29
228.0866 C12H17ClO2+ 1 228.0912 -19.82
229.0808 C15H14Cl+ 3 229.0779 12.99
288.0923 C17H17ClO2+ 1 288.0912 3.79
320.0811 C17H17ClO4+ 2 320.081 0.27
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
115.0537 460 10
117.0704 324 7
119.0491 332 7
128.0619 356 7
133.0641 1304 29
133.1009 304 6
135.0796 44456 999
136.0827 4656 104
147.0787 456 10
149.0235 596 13
161.095 11080 248
162.0986 1176 26
173.0956 332 7
191.1057 17620 395
192.1089 2404 54
227.0828 9312 209
228.0866 1448 32
229.0808 2456 55
288.0923 344 7
320.0811 360 8
//
