ACCESSION: MSBNK-BAFG-CSL2311091534
RECORD_TITLE: Acid Red 1; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0ikl-0591000000-d37ef917f64c8f17f1b1
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  79.9561 0.8 210
  80.9686 0.2 52
  129.0341 0.2 52
  143.0245 1.2 315
  145.0386 0.3 78
  156.0443 0.6 157
  157.0274 0.5 131
  157.045 0.9 236
  160.0406 0.2 52
  172.0391 0.7 184
  173.0482 0.5 131
  184.0375 0.3 78
  185.0354 3.8 999
  195.994 0.4 105
  200.033 3 788
  208.0074 0.4 105
  208.0184 0.3 78
  209.02 0.2 52
  214.0583 0.3 78
  222.0189 0.4 105
  224.0035 0.6 157
  227.0421 0.6 157
  235.9987 0.4 105
  236.0128 0.4 105
  237.0094 0.9 236
  253.0052 0.7 184
  262.0175 1.5 394
  263.0119 0.6 157
  263.9981 3.4 893
  278.0143 0.7 184
  279.0173 0.3 78
  341.9707 0.5 131
  343.9559 1.3 341
//