ACCESSION: MSBNK-ACES_SU-AS000095
RECORD_TITLE: Chrysoidine G; 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$NAME: Chrysoidine G
CH$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-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 14.350700
AC$CHROMATOGRAPHY: UOA_RTI 535.6000
AC$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$FOCUSED_ION: BASE_PEAK 158.11771
MS$FOCUSED_ION: PRECURSOR_M/Z 213.1139
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-03di-2390000000-c45755aca283185458ea
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.039 120354 63
  93.05715 71133 37
  94.0527 237090 125
  105.04494 100140 53
  107.0612 19901 10
  107.06224 25056 13
  108.06938 65370 34
  120.05602 156871 83
  121.06363 411257 216
  196.08762 41803 22
  213.11406 1898651 999
//