ACCESSION: MSBNK-ACES_SU-AS000243
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 NEGATIVE
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 19.774800
AC$CHROMATOGRAPHY: UOA_RTI 831.0800
AC$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$FOCUSED_ION: BASE_PEAK 317.10452
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1048
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-014i-0209000000-d62faf3f435175b7ba4f
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  116.05081 3707744 22
  122.02525 11374080 66
  166.0668 10129408 59
  167.07442 3778773 22
  170.06146 7277847 42
  198.05612 2534162 15
  258.09344 1724526 10
  317.10452 172267264 999
//