ACCESSION: MSBNK-BAFG-CSL2311091524
RECORD_TITLE: Acid Red 1; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-004i-9100000000-bc30f08ca2603c294e15
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  65.9989 0.1 58
  79.9578 1.7 999
  79.9899 0.4 235
  80.9619 0.1 58
  113.0093 0.2 117
  114.0245 0.2 117
//