ACCESSION: MSBNK-ACES_SU-AS000048
RECORD_TITLE: Disperse Orange 1; 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$NAME: Disperse Orange 1
CH$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-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 19.770100
AC$CHROMATOGRAPHY: UOA_RTI 830.8100
AC$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$FOCUSED_ION: BASE_PEAK 318.11264
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1047
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-014i-3229000000-4f112d8fe9b20890e7e2
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  62.96402 237090 85
  74.27216 20394 7
  78.03487 26802 10
  78.95917 114363 41
  90.03511 20828 7
  92.02701 191812 69
  93.03416 20618 7
  94.93628 898567 321
  94.95255 19947 7
  95.01366 56148 20
  95.0144 50332 18
  95.94415 46825 17
  96.9323 100786 36
  108.02168 43140 15
  111.93889 23841 9
  122.02432 154506 55
  122.02557 144213 52
  134.88304 20739 7
  136.02788 90617 32
  139.97067 44945 16
  140.97867 76320 27
  151.43967 20134 7
  166.06615 126237 45
  167.0746 77161 28
  170.06078 69236 25
  183.06912 42242 15
  190.97256 21656 8
  191.97653 23613 8
  192.96976 47534 17
  207.95738 48805 17
  212.3761 63518 23
  212.39272 59089 21
  241.07347 34456 12
  260.10831 53286 19
  271.11124 112085 40
  287.10617 91543 33
  288.11407 673881 241
  289.1174 95722 34
  315.95468 431392 154
  316.95856 57292 20
  317.104 708774 253
  317.95129 91977 33
  318.11264 2796445 999
  319.11688 317773 114
//