ACCESSION: MSBNK-BAFG-CSL2311091522
RECORD_TITLE: Acid Red 1; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0570-1920000000-771c5826486ff724ea95
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  79.9567 1.2 799
  80.9651 0.4 266
  114.0236 0.2 133
  116.0155 0.1 66
  117.0273 0.2 133
  118.0261 0.1 66
  128.0489 0.8 532
  129.0325 0.6 399
  129.0489 0.1 66
  142.0143 0.2 133
  143.0238 1.2 799
  144.043 0.3 199
  156.03 0.1 66
  156.0475 0.5 333
  157.0401 1.5 999
  157.0563 0.1 66
  158.027 0.2 133
  159.0532 0.2 133
  160.0389 0.4 266
  172.0437 0.2 133
  173.0409 0.2 133
  183.0565 0.3 199
  183.0651 0.1 66
  184.0391 0.4 266
  185.0352 1.5 999
  196.0092 0.2 133
  198.0563 0.6 399
  200.035 0.9 599
  208.0054 0.2 133
  208.0216 0.1 66
  214.0397 0.1 66
  216.0323 0.2 133
  224.0023 0.3 199
  253.001 0.1 66
  263.9906 0.7 466
//