ACCESSION: MSBNK-ACES_SU-AS000178
RECORD_TITLE: Disperse Orange 1; LC-ESI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Disperse Orange 1
CH$NAME: 4-[(4-nitrophenyl)diazenyl]-N-phenylaniline
CH$COMPOUND_CLASS: Azo Dyes
CH$FORMULA: C₁₈H₁₄N₄O₂
CH$EXACT_MASS: 318.1117
CH$SMILES: O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)NC=3C=CC=CC3)C=C1
CH$IUPAC: InChI=1S/C18H14N4O2/c23-22(24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.781900
AC$CHROMATOGRAPHY: UOA_RTI 821.0700
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-014i-3609000000-d11a37fd0849eb5a28e5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  50.01561 6626262 18
  51.02328 3184905 9
  63.02315 5381118 15
  64.03096 7087795 19
  65.03873 2426808 7
  66.04654 3678037 10
  75.02521 50531072 139
  76.03304 35436288 97
  79.02281 4930164 14
  91.02289 5583619 15
  92.03113 26845696 74
  94.04527 1895070 5
  140.03467 2681654 7
  142.07808 2078987 6
  150.02986 16982016 47
  154.06529 3625821 10
  167.07332 5036657 14
  168.08092 79740416 219
  169.0891 74929920 205
  181.07596 67422464 185
  182.08371 2154374 6
  212.52739 3170996 9
  319.11966 364311040 999
//