ACCESSION: MSBNK-Eawag-EA023013
RECORD_TITLE: Benzophenone-3; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 230
CH$NAME: Benzophenone-3
CH$NAME: 2-Hydroxy-4-methoxybenzophenone
CH$NAME: (2-hydroxy-4-methoxy-phenyl)-phenyl-methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H12O3
CH$EXACT_MASS: 228.0786
CH$SMILES: c1(C(c2ccccc2)=O)c(cc(OC)cc1)O
CH$IUPAC: InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
CH$LINK: CAS
131-57-7
CH$LINK: KEGG
C14285
CH$LINK: PUBCHEM
CID:4632
CH$LINK: INCHIKEY
DXGLGDHPHMLXJC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4471
CH$LINK: COMPTOX
DTXSID3022405
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 229.0859
MS$FOCUSED_ION: PRECURSOR_M/Z 229.0859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0zfs-5900000000-bd6b959b532a530b3906
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.11
52.0307 C4H4+ 1 52.0308 -1.57
53.0385 C4H5+ 1 53.0386 -1.07
55.0178 C3H3O+ 1 55.0178 -0.75
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 -0.1
68.9971 C3HO2+ 1 68.9971 -0.08
77.0386 C6H5+ 1 77.0386 -0.22
79.0177 C5H3O+ 1 79.0178 -1.91
80.0256 C5H4O+ 1 80.0257 -0.7
81.0334 C5H5O+ 1 81.0335 -0.63
93.0334 C6H5O+ 1 93.0335 -0.98
95.0491 C6H7O+ 1 95.0491 -0.12
98.0362 C5H6O2+ 1 98.0362 -0.11
105.0335 C7H5O+ 1 105.0335 -0.3
105.0446 C6H5N2+ 1 105.0447 -0.81
108.0205 C6H4O2+ 1 108.0206 -0.47
111.044 C6H7O2+ 1 111.0441 -0.59
121.0396 C6H5N2O+ 1 121.0396 -0.74
123.0441 C7H7O2+ 1 123.0441 0.03
136.0153 C7H4O3+ 1 136.0155 -1.14
139.0542 C11H7+ 1 139.0542 0.02
140.062 C11H8+ 1 140.0621 -0.44
141.0546 C7H9O3+ 1 141.0546 -0.5
151.0389 C8H7O3+ 1 151.039 -0.53
152.0623 C12H8+ 1 152.0621 1.63
168.057 C12H8O+ 1 168.057 -0.1
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
51.0229 82730.4 4
52.0307 76307.3 3
53.0385 1318609.9 66
55.0178 179728.2 9
65.0386 1095915.9 55
67.0542 661080.6 33
68.9971 241288.3 12
77.0386 3052055.4 154
79.0177 45787.7 2
80.0256 320360 16
81.0334 256970.5 13
93.0334 143678.6 7
95.0491 14470794.4 733
98.0362 112039.9 5
105.0335 8807820 446
105.0446 2675157.5 135
108.0205 4422584.8 224
111.044 104924.4 5
121.0396 279259.7 14
123.0441 1483330.6 75
136.0153 290143 14
139.0542 113154.6 5
140.062 283538.3 14
141.0546 128340.5 6
151.0389 19706938 999
152.0623 114787.1 5
168.057 340888.8 17
//