ACCESSION: MSBNK-ACES_SU-AS000244
RECORD_TITLE: Disperse Yellow 3; 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$NAME: Disperse Yellow 3
CH$NAME: N-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]acetamide
CH$COMPOUND_CLASS: Azo Dyes
CH$FORMULA: C₁₅H₁₅N₃O₂
CH$EXACT_MASS: 269.1164
CH$SMILES: O=C(NC1=CC=C(N=NC2=CC(=CC=C2O)C)C=C1)C
CH$IUPAC: InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)

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 16.516500
AC$CHROMATOGRAPHY: UOA_RTI 644.0000
AC$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$FOCUSED_ION: BASE_PEAK 268.10934
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1091
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-014i-1290000000-0883ae0558119e8f5b07
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  92.05089 65874944 152
  133.04117 11989504 28
  134.06152 88587264 205
  268.00195 10820864 25
  268.10934 432122880 999
//