ACCESSION: MSBNK-Athens_Univ-AU285905
RECORD_TITLE: Phenylbenzimidazole sulfonic acid; LC-ESI-QTOF; MS2; CE: 50 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 2859
CH$NAME: Phenylbenzimidazole sulfonic acid
CH$NAME: Ensulizole
CH$NAME: 2-phenyl-3H-benzimidazole-5-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H10N2O3S
CH$EXACT_MASS: 274.0412132
CH$SMILES: OS(=O)(=O)C1=CC=C2NC(=NC2=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
CH$LINK: CAS
27503-81-7
CH$LINK: KEGG
D10005
CH$LINK: PUBCHEM
CID:33919
CH$LINK: INCHIKEY
UVCJGUGAGLDPAA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
31267
CH$LINK: COMPTOX
DTXSID3038852
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.623 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$FOCUSED_ION: BASE_PEAK 169.0751
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0485
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: splash10-0006-0910000000-5ef27d2054a4d05eb22c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
139.0549 C11H7+ 3 139.0542 4.95
140.0583 C6H8N2O2+ 1 140.058 2.16
154.0636 C8H10O3+ 2 154.0624 7.67
166.0638 C12H8N+ 2 166.0651 -7.93
167.0717 C12H9N+ 2 167.073 -7.23
168.0704 C11H8N2+ 1 168.0682 13.14
168.0787 C12H10N+ 1 168.0808 -12.6
182.0829 C12H10N2+ 1 182.0838 -5.45
184.0764 C12H10NO+ 1 184.0757 3.91
192.067 C13H8N2+ 2 192.0682 -6.06
193.0749 C13H9N2+ 2 193.076 -5.95
194.0819 C13H10N2+ 1 194.0838 -9.96
195.0877 C13H11N2+ 1 195.0917 -20.55
196.0914 C12[13]CH11N2+ 1 196.0956 -21.46
209.0698 C13H9N2O+ 1 209.0709 -5.38
210.0764 C12[13]CH9N2O+ 1 210.0748 7.65
211.0847 C13H11N2O+ 1 211.0866 -8.78
226.0729 C13H10N2O2+ 1 226.0737 -3.46
227.074 C12[13]CH10N2O2+ 1 227.0776 -15.86
275.0459 C13H11N2O3S+ 1 275.0485 -9.43
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
139.0549 692 50
140.0583 444 32
154.0636 608 44
166.0638 2660 195
167.0717 2124 156
168.0704 552 40
168.0787 568 41
182.0829 496 36
184.0764 308 22
192.067 1060 77
193.0749 10360 762
194.0819 13580 999
195.0877 3628 266
196.0914 380 27
209.0698 1352 99
210.0764 308 22
211.0847 592 43
226.0729 4152 305
227.074 888 65
275.0459 364 26
//
