ACCESSION: MSBNK-BAFG-CSL2311091536
RECORD_TITLE: Acid Red 1; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Acid Red 1
CH$COMPOUND_CLASS: Industrial_process; Personal_care_product; Pigment; Food_additive
CH$FORMULA: C₁₈H₁₅N₃O₈S₂
CH$EXACT_MASS: 465.0301
CH$SMILES: CC(NC1=C2C(C=C(S(=O)(O)=O)/C(C2=O)=N\NC3=CC=CC=C3)=CC(S(=O)(O)=O)=C1)=O
CH$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/h2-9,20H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)/b21-17+
CH$LINK: CAS 3734-67-6
CH$LINK: INCHIKEY UUCLAYPOUDNUHR-HEHNFIMWSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.21 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 464.0228
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-056r-3900000000-5caad96bd78f57189a6c
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  66.0059 0.3 187
  79.9579 1.6 999
  79.9691 0.1 62
  79.9838 0.1 62
  80.9647 0.6 374
  88.0182 0.1 62
  101.0375 0.4 249
  114.0214 0.3 187
  114.0343 0.3 187
  117.0326 0.2 124
  128.0488 0.4 249
  129.0351 0.5 312
  142.018 0.4 249
  143.0232 0.9 561
  144.0474 0.2 124
  156.0405 0.6 374
  157.0381 0.9 561
  157.0509 0.3 187
  158.0223 0.2 124
  160.0425 0.1 62
  172.0419 0.2 124
  185.0332 0.9 561
  197.0501 0.5 312
  200.0364 0.4 249
  263.9925 0.2 124
//