ACCESSION: MSBNK-BAFG-CSL23111027623
RECORD_TITLE: Disperse Red 1; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-056r-9600000000-914e5c74c19bce1eb996
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  39.0227 0.9 82
  50.0155 3.3 302
  51.0235 0.8 73
  63.0234 2.1 192
  64.0308 1.5 137
  65.0389 2.8 256
  75.0238 10.9 999
  76.0314 5.7 522
  77.0396 4.9 449
  78.0452 1.2 109
  79.0539 1.9 174
  91.0551 2.6 238
  92.0259 1.1 100
  92.0504 3.2 293
  94.0662 0.6 54
  104.0497 4.9 449
  105.0574 6.3 577
  106.0655 8 733
  117.0594 1.3 119
  118.0658 2.1 192
  119.0615 2.8 256
  120.0802 0.7 64
  130.0482 0.5 45
  131.06 0.7 64
  132.0814 1 91
  133.0907 0.7 64
  134.0964 1.6 146
  145.0744 1 91
  147.0938 0.5 45
  152.0623 1.1 100
  209.0992 0.7 64
//