ACCESSION: MSBNK-BAFG-CSL23111027618
RECORD_TITLE: Disperse Red 1; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0159-0987000000-930c7dfe1ca752ddef2d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  106.0655 2.9 22
  119.0653 2.3 17
  120.0816 6.8 52
  122.0244 8.4 64
  132.0813 2.8 21
  134.097 65.5 503
  136.0765 5.1 39
  147.0945 14.7 112
  148.0869 4.3 33
  149.0606 2.7 20
  150.0304 16.7 128
  164.0835 2 15
  178.1107 13.7 105
  251.1438 2.8 21
  255.0886 47.5 365
  267.1244 1.4 10
  269.1051 1.7 13
  269.1518 18.3 140
  270.1117 8.6 66
  271.1192 1.9 14
  284.1284 37.1 285
  286.1066 7.2 55
  297.1357 7.6 58
  315.1462 130 999
//