ACCESSION: MSBNK-Athens_Univ-AU284004
RECORD_TITLE: Benzethonium; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2840
CH$NAME: Benzethonium
CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H42NO2+
CH$EXACT_MASS: 412.3215546
CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1
CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1
CH$LINK: CAS
498-77-1
CH$LINK: CHEBI
94725
CH$LINK: PUBCHEM
CID:2335
CH$LINK: INCHIKEY
SIYLLGKDQZGJHK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2245
CH$LINK: COMPTOX
DTXSID5046984
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.427 min
AC$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 412.3203
MS$FOCUSED_ION: PRECURSOR_M/Z 413.3288
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-0009100000-61978bdb3aea514b165e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.1066 C6H14NO+ 1 116.107 -3.26
121.0638 C8H9O+ 1 121.0648 -8.25
134.0962 C9H12N+ 1 134.0964 -1.96
135.0789 C9H11O+ 1 135.0804 -11.74
135.1032 C9H13N+ 1 135.1043 -7.79
135.1155 C10H15+ 1 135.1168 -9.93
136.1088 C9H14N+ 1 136.1121 -23.91
149.0949 C10H13O+ 1 149.0961 -8.2
159.1158 C12H15+ 1 159.1168 -6.74
161.0952 C11H13O+ 1 161.0961 -5.55
177.1262 C12H17O+ 1 177.1274 -6.62
204.1371 C13H18NO+ 1 204.1383 -5.62
208.1318 C12H18NO2+ 1 208.1332 -6.83
209.1355 C11[13]CH18NO2+ 1 209.1371 -7.52
233.1889 C16H25O+ 1 233.19 -4.65
234.1913 C15[13]CH25O+ 1 234.1939 -11.11
277.2143 C18H29O2+ 1 277.2162 -6.87
300.1953 C19H26NO2+ 1 300.1958 -1.69
301.1971 C18[13]CH26NO2+ 1 301.1997 -8.78
320.2576 C20H34NO2+ 2 320.2584 -2.37
321.2608 C19[13]CH34NO2+ 1 321.2623 -4.63
322.2647 C18[13]C2H34NO2+ 1 322.2657 -2.85
412.3199 C27H42NO2+ 1 412.321 -2.78
413.3227 C26[13]CH42NO2+ 1 413.3249 -5.39
414.3286 C25[13]C2H42NO2+ 1 414.3283 0.86
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
116.1066 1372 9
121.0638 1316 9
134.0962 1940 14
135.0789 2380 17
135.1032 856 6
135.1155 840 6
136.1088 744 5
149.0949 1656 12
159.1158 968 7
161.0952 764 5
177.1262 1032 7
204.1371 1560 11
208.1318 6080 44
209.1355 1084 7
233.1889 6744 49
234.1913 1328 9
277.2143 860 6
300.1953 10604 77
301.1971 2188 15
320.2576 137148 999
321.2608 33404 243
322.2647 4632 33
412.3199 23484 171
413.3227 8544 62
414.3286 1544 11
//
