ACCESSION: MSBNK-BAFG-CSL2311091530
RECORD_TITLE: Acid Red 1; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-052f-0079000000-3517802f59a9efcac772
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  79.9573 0.6 64
  185.0344 2.2 236
  200.0321 0.6 64
  224.0051 0.7 75
  227.0447 2 214
  227.0567 0.6 64
  237.0103 1.1 118
  248.998 0.8 85
  252.9996 1 107
  262.0155 1.1 118
  263.9963 3.6 386
  278.008 1.2 128
  279.02 1.7 182
  291.0057 1.7 182
  295.015 1.6 171
  315.9669 0.8 85
  316.9656 2.8 300
  341.9707 2.6 279
  343.9515 9.3 999
  357.9654 2.4 257
  358.9755 4.8 515
//