MassBank Record: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00153
ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00153
RECORD_TITLE: Benzophenone-8; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Benzophenone-8
CH$NAME: Dioxybenzone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H12O4
CH$EXACT_MASS: 244.07356
CH$SMILES: COc1ccc(c(c1)O)C(=O)c2ccccc2O
CH$IUPAC: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3
CH$LINK: INCHIKEY
MEZZCSHVIGVWFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8251
CH$LINK: COMPTOX
DTXSID3022403
CH$LINK: PUBCHEM
CID:8569
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 245.08084
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-01bc-9400000000-ed92fd233e08bf95537b
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
39.0223 314 43
41.0380 276 38
43.0165 56 8
51.0232 55 8
52.0304 217 30
55.0175 64 9
58.9785 110 15
65.0388 7320 999
65.0728 73 10
67.0542 349 48
68.9968 65 9
77.0384 143 20
80.0258 257 35
83.9990 64 9
93.0336 3879 529
95.0490 2072 283
102.9673 266 36
108.0204 648 88
121.0284 5448 744
123.0431 116 16
128.0608 120 16
139.0549 51 7
151.0387 1729 236
//
system version 2.2.6-SNAPSHOT