ACCESSION: MSBNK-ACES_SU-AS000041
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 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 14.350100
AC$CHROMATOGRAPHY: UOA_RTI 519.6100
AC$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$FOCUSED_ION: BASE_PEAK 211.09959
MS$FOCUSED_ION: PRECURSOR_M/Z 211.0990
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-03di-0290000000-29ad1a4d06bbf193e384
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  65.01463 7212 9
  69.04602 8416 10
  78.91884 5742 7
  83.06157 11475 14
  91.03009 5791 7
  92.05121 10704 13
  93.03407 27096 33
  104.03838 170103 210
  105.04161 8686 11
  105.04581 12741 16
  106.05385 49065 61
  118.04114 4104 5
  133.0522 49081 61
  142.06671 5590 7
  143.99657 5038 6
  169.06628 6133 8
  194.07234 9471 12
  209.0592 6529 8
  209.08356 5884 7
  209.15416 6646 8
  209.98787 6803 8
  210.05608 10318 13
  210.09163 7182 9
  210.13699 20698 26
  211.07985 5163 6
  211.09959 810041 999
  211.13252 15503 19
  211.17041 9398 12
  212.10242 105688 130
  212.9305 5360 7
  213.05479 12818 16
  213.0573 11982 15
  213.14828 7610 9
  213.1842 16424 20
  214.96112 8270 10
//