ACCESSION: MSBNK-ACES_SU-AS000108
RECORD_TITLE: Disperse Yellow 3; LC-APCI-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-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$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 17.581500
AC$CHROMATOGRAPHY: UOA_RTI 705.4100
AC$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$FOCUSED_ION: BASE_PEAK 72.04440
MS$FOCUSED_ION: PRECURSOR_M/Z 270.1237
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-05fr-0950000000-13bcc8b136d59a5c995a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.03877 370511 44
  92.04949 246258 30
  94.06508 279900 34
  107.06043 7851736 942
  120.04463 339519 41
  122.0602 1249411 150
  149.07129 1819941 218
  150.07907 3331396 400
  151.08688 829524 100
  211.0867 120550 14
  228.11316 199641 24
  253.12099 140374 17
  255.10031 100904 12
  270.12363 8324143 999
//