ACCESSION: MSBNK-ACES_SU-AS000165
RECORD_TITLE: Chrysoidine G; 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$NAME: Chrysoidine G
CH$NAME: 4-phenyldiazenylbenzene-1,3-diamine
CH$COMPOUND_CLASS: Azo Dyes; Aniline Compounds
CH$FORMULA: C₁₂H₁₂N₄
CH$EXACT_MASS: 212.1062
CH$SMILES: N(=NC1=CC=C(N)C=C1N)C=2C=CC=CC2
CH$IUPAC: InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2

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 14.431100
AC$CHROMATOGRAPHY: UOA_RTI 539.8300
AC$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$SPLASH: splash10-03di-3490000000-39c1506a330d5aa14830
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.02333 453889 11
  53.03896 3252307 79
  77.04088 762025 19
  80.05446 434128 11
  93.06163 2131748 52
  94.05701 5535002 135
  94.06914 535208 13
  95.05365 2855354 70
  95.06459 741043 18
  105.04581 2350150 57
  107.06149 625595 15
  108.06938 1405924 34
  120.056 4470793 109
  121.06363 10255616 250
  196.08759 827772 20
  213.11319 41042944 999
//