ACCESSION: MSBNK-ACES_SU-AS000261
RECORD_TITLE: Red 2G; 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$NAME: Red 2G
CH$NAME: 5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CH$COMPOUND_CLASS: Dye; Food additives; Azo compounds; Naphthols; Azobenzenes
CH$FORMULA: C₁₈H₁₅N₃O₈S₂
CH$EXACT_MASS: 465.0301
CH$SMILES: O=C(NC1=CC(=CC=2C=C(C(N=NC=3C=CC=CC3)=C(O)C21)S(=O)(=O)O)S(=O)(=O)O)C
CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)

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 NEGATIVE
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 9.849500
AC$CHROMATOGRAPHY: UOA_RTI 261.2000
AC$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$FOCUSED_ION: BASE_PEAK 464.02279
MS$FOCUSED_ION: PRECURSOR_M/Z 464.0230
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-03di-0231900000-f12cf1b440bb7aa13746
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  79.95764 96845 48
  80.96538 27810 14
  143.02557 48284 24
  156.0459 21502 11
  157.04037 22201 11
  160.04185 25711 13
  173.04834 33677 17
  184.04022 30960 15
  185.03589 324015 161
  198.05606 27483 14
  200.03505 178065 89
  210.78304 70573 35
  224.00204 27416 14
  227.04677 61189 30
  237.01125 52832 26
  253.0045 35071 17
  262.01813 55091 27
  263.99667 278098 139
  278.01321 42106 21
  343.95544 52407 26
  358.97803 316810 158
  464.02279 2004289 999
//