ACCESSION: MSBNK-BAFG-CSL23111027619
RECORD_TITLE: Disperse Red 1; LC-ESI-QTOF; MS2; 40 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$NAME: Disperse Red 1
CH$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 40
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$SPLASH: splash10-0a59-0950000000-420f8474ab661d76b8f3
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  75.0237 1.7 27
  76.0312 1.3 20
  91.0543 0.7 11
  92.0266 3.5 56
  92.0499 1.6 25
  93.058 0.6 9
  94.0663 0.6 9
  103.0546 0.7 11
  104.0465 1.2 19
  105.0438 1.6 25
  105.0566 1.7 27
  106.0655 9.2 147
  118.0649 1.4 22
  119.0608 5.3 84
  120.0814 10.8 172
  122.0241 9.8 156
  132.0814 3.6 57
  133.0753 1.9 30
  134.0969 50.6 810
  136.0764 4.1 65
  140.0348 1.4 22
  145.076 1.2 19
  146.0922 0.9 14
  147.0934 22.3 357
  148.0886 1.4 22
  149.0681 1.1 17
  150.0308 14.3 228
  163.0858 1.2 19
  164.0827 0.7 11
  178.1104 3.7 59
  181.0892 0.7 11
  209.0955 3.1 49
  224.1157 0.9 14
  237.1276 1.2 19
  238.134 1.3 20
  251.1427 1.6 25
  255.0558 1.6 25
  255.0885 62.4 999
  269.1037 1.4 22
  269.1541 9.6 153
  270.1153 0.7 11
  284.1281 5.7 91
  315.1456 3.8 60
//
