ACCESSION: MSBNK-BAFG-CSL23111027622
RECORD_TITLE: Disperse Red 1; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
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$NAME: Disperse Red 1
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₆H₁₈N₄O₃
CH$EXACT_MASS: 314.1379
CH$SMILES: CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3
CH$LINK: CAS 2872-52-8
CH$LINK: INCHIKEY FOQABOMYTOFLPZ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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 12.973 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 315.1452
MS$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$SPLASH: splash10-0a6r-6900000000-2552ba08e090a7e7b970
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  39.0231 0.5 42
  50.0154 1.8 153
  51.0221 0.6 51
  63.0229 0.8 68
  64.0311 1.4 119
  65.039 1.9 162
  75.0232 8.2 700
  76.0315 5 426
  77.039 3.5 298
  78.0445 0.5 42
  79.0551 1.3 111
  80.0507 0.6 51
  91.0529 1.6 136
  92.026 3.2 273
  92.049 3.9 333
  93.0635 0.6 51
  103.0555 1.1 93
  104.0498 4.2 358
  105.0574 8.1 691
  105.0722 0.9 76
  106.0656 11.7 999
  117.0578 1.4 119
  118.0657 2.5 213
  119.0612 4.5 384
  120.0817 0.9 76
  122.0247 0.7 59
  130.0637 0.6 51
  131.0633 1.2 102
  132.0749 1.4 119
  133.0848 0.9 76
  134.0971 4.2 358
  145.0771 0.8 68
  146.0888 0.4 34
  147.0917 1.8 153
  150.0291 1 85
  151.0547 0.5 42
  152.0625 0.8 68
  164.0497 0.6 51
  180.0833 0.7 59
  182.0845 0.4 34
  209.0944 1.7 145
//