ACCESSION: MSBNK-ACES_SU-AS000179
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 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 17.621900
AC$CHROMATOGRAPHY: UOA_RTI 707.5400
AC$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$SPLASH: splash10-0ab9-0930000000-bc8d1f82a78e321b804a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.03876 19580928 40
  80.05438 26987264 55
  92.05486 13809152 28
  94.06929 16446720 33
  107.06137 432760064 880
  108.06941 362795776 738
  109.05246 10536960 21
  109.07631 10045440 20
  120.04456 25036544 51
  122.06012 86256640 175
  133.0762 5099760 10
  149.07143 114619904 233
  150.07895 201876736 410
  151.08676 51062784 104
  211.08647 7396733 15
  228.11288 16306432 33
  253.12122 11429120 23
  255.09998 6012311 12
  270.12326 491297792 999
//