ACCESSION: MSBNK-Athens_Univ-AU244006
RECORD_TITLE: Azobenzene; LC-ESI-QTOF; MS2; CE: Ramp 17.4-26.1 eV; R=35000; [M+H]+
DATE: 2019.04.08
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 2440

CH$NAME: Azobenzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀N₂
CH$EXACT_MASS: 182.08439832
CH$SMILES: C1=CC=C(C=C1)\N=N\C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+
CH$LINK: CAS 103-33-3
CH$LINK: CHEBI 58996
CH$LINK: KEGG C19334
CH$LINK: INCHIKEY DMLAVOWQYNRWNQ-BUHFOSPRSA-N
CH$LINK: CHEMSPIDER 2185

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.4-26.1 eV
AC$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 4.125 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$FOCUSED_ION: BASE_PEAK 214.1083
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0917
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$SPLASH: splash10-014i-0900000000-9da6f7a422aae9c5911c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0647 C9H8N+ 1 130.0651 -3.13
  139.0514 C11H7+ 1 139.0542 -20.28
  141.0684 C11H9+ 1 141.0699 -10.22
  143.0705 C10H9N+ 1 143.073 -16.93
  144.0784 C10H10N+ 1 144.0808 -16.46
  152.0614 C12H8+ 1 152.0621 -4.22
  153.0559 C11H7N+ 1 153.0573 -9.36
  156.0802 C11H10N+ 1 156.0808 -3.47
  157.0855 C11H11N+ 1 157.0886 -19.53
  158.0822 C10H10N2+ 1 158.0838 -10.32
  166.0644 C12H8N+ 1 166.0651 -4.6
  167.0717 C12H9N+ 1 167.073 -7.62
  168.0792 C12H10N+ 1 168.0808 -9.22
  169.086 C11[13]CH10N+ 1 169.0847 7.55
  179.0569 C12H7N2+ 1 179.0604 -19.24
  182.0825 C12H10N2+ 1 182.0838 -7.31
  183.0904 C12H11N2+ 1 183.0917 -7.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  130.0647 700 62
  139.0514 424 37
  141.0684 1544 137
  143.0705 624 55
  144.0784 912 81
  152.0614 472 41
  153.0559 688 61
  156.0802 4284 381
  157.0855 1128 100
  158.0822 448 39
  166.0644 1244 110
  167.0717 6276 558
  168.0792 11228 999
  169.086 1560 138
  179.0569 500 44
  182.0825 848 75
  183.0904 8012 712
//