ACCESSION: MSBNK-BAFG-CSL23111027621
RECORD_TITLE: Disperse Red 1; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a4i-3900000000-be83f195bc1598eaf00d
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  39.0232 0.5 35
  50.0153 0.8 56
  63.0238 0.7 49
  64.0313 1 70
  65.0385 1.5 106
  75.0231 5.9 418
  76.0314 4 283
  77.0392 1.8 127
  78.048 0.7 49
  79.0546 1.7 120
  80.05 0.7 49
  91.0546 2.1 148
  92.0262 4 283
  92.0493 4.2 297
  93.0609 0.9 63
  94.0632 0.6 42
  103.0552 1 70
  104.0487 3.4 240
  105.0578 7.3 517
  106.0658 14.1 999
  107.0715 0.4 28
  108.0813 0.8 56
  117.0568 1.2 85
  118.0652 3.2 226
  119.0616 6.4 453
  120.0815 2.3 162
  122.0244 3.5 247
  132.0755 3 212
  133.0838 1.4 99
  134.0969 9.5 673
  136.0765 0.5 35
  140.0331 0.8 56
  145.0779 0.6 42
  146.0875 0.7 49
  147.0944 4.9 347
  150.0319 4.6 325
  151.0384 0.4 28
  152.0629 0.5 35
  181.0791 1.3 92
  209.0963 3.9 276
  255.0877 2 141
//