ACCESSION: MSBNK-BAFG-CSL23111027620
RECORD_TITLE: Disperse Red 1; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-0a59-1920000000-1fc6fceb6a9b96b4ba96
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  64.0315 0.5 17
  65.0387 0.5 17
  75.0235 5.6 196
  76.0313 4.5 158
  77.0387 1 35
  79.0545 0.8 28
  80.0503 0.6 21
  91.0552 0.8 28
  92.0265 7.6 267
  92.0491 2.6 91
  93.0575 0.7 24
  93.0696 0.9 31
  94.0669 0.5 17
  103.0546 0.9 31
  104.0494 1.9 66
  105.0567 7.4 260
  106.0657 14.5 510
  107.073 0.5 17
  108.0817 0.7 24
  117.0576 1.4 49
  118.0639 2.4 84
  119.0607 8.6 302
  120.0812 5.7 200
  122.0243 10.6 372
  130.066 0.6 21
  132.0798 3.6 126
  133.0852 2.4 84
  134.097 28.4 999
  136.0757 1.9 66
  140.0347 1.3 45
  145.0759 1.6 56
  147.0727 0.4 14
  147.0926 14.4 506
  149.0682 0.7 24
  150.0304 12.5 439
  150.0915 0.6 21
  152.0621 0.6 21
  163.0851 0.5 17
  178.1109 0.9 31
  180.0848 0.7 24
  181.0919 0.6 21
  182.0859 0.4 14
  209.095 9.5 334
  209.1357 0.7 24
  237.1276 0.8 28
  238.1364 0.5 17
  255.0892 17.4 612
  269.1558 1 35
  284.1264 0.6 21
//