ACCESSION: MSBNK-ACES_SU-AS000049
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 NEGATIVE
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 17.586400
AC$CHROMATOGRAPHY: UOA_RTI 705.4300
AC$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$FOCUSED_ION: BASE_PEAK 268.10831
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1090
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-014i-1790000000-44f03f1a42fd4dfb2fa4
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  92.05077 548128 328
  93.05411 28940 17
  104.03828 24849 15
  105.03471 41458 25
  105.04555 46874 28
  105.04642 45732 27
  106.04262 20099 12
  106.05374 26086 16
  118.02931 25158 15
  118.03085 23702 14
  121.05321 59453 36
  126.99586 583085 349
  127.99881 42074 25
  128.99265 115548 69
  133.04031 85915 51
  133.0537 38770 23
  134.06128 1125635 673
  135.06474 91359 55
  147.05759 17640 11
  148.06416 176017 105
  149.07133 88052 53
  149.07304 99105 59
  198.09247 41646 25
  213.33099 45389 27
  226.09918 28442 17
  253.08513 45362 27
  253.08891 26013 16
  266.99902 271421 162
  268.00229 47121 28
  268.10831 1671432 999
  268.99646 196641 118
  269.11725 918843 549
  270.12 55515 33
//