MassBank Record: MSBNK-BAFG-CSL23111027632
ACCESSION: MSBNK-BAFG-CSL23111027632
RECORD_TITLE: Disperse Orange 37; 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$NAME: Disperse Orange 37
CH$COMPOUND_CLASS:
CH$FORMULA: C17H15Cl2N5O2
CH$EXACT_MASS: 391.0603
CH$SMILES: CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl
CH$IUPAC: InChI=1S/C17H15Cl2N5O2/c1-2-23(9-3-8-20)13-6-4-12(5-7-13)21-22-17-15(18)10-14(24(25)26)11-16(17)19/h4-7,10-11H,2-3,9H2,1H3
CH$LINK: CAS
13301-61-6
CH$LINK: INCHIKEY
KHZRTXVUEZJYNE-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 15.169 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 392.0676
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: splash10-052f-2900000000-7ab6f43f4953d5d9a419
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
54.0337 0.7 62
65.0397 3.4 306
77.0387 3.4 306
78.0353 0.7 62
78.0472 1.1 99
79.054 0.8 72
80.0496 0.5 45
90.0325 0.9 81
91.0416 1 90
91.0545 1.8 162
92.0499 4.7 423
96.9843 1.9 171
103.0559 0.8 72
104.0499 9.4 846
105.0581 10.5 945
106.0654 2.7 243
106.9454 1.7 153
107.9758 2.2 198
108.9845 7.8 702
109.979 0.6 54
117.0568 1.8 162
118.0629 3.3 297
118.0794 0.4 36
118.9458 0.4 36
119.0605 4.1 369
120.0816 0.8 72
128.0507 0.4 36
130.0651 0.9 81
131.0619 2.3 207
132.0763 1.3 117
133.0885 4.7 423
134.0971 0.7 62
142.9452 6.4 576
143.9536 11.1 999
145.0785 0.9 81
147.0925 1.1 99
150.0461 1.7 153
151.0545 0.7 62
152.0617 0.8 72
159.9485 0.8 72
178.0641 0.5 45
186.0243 0.5 45
213.0353 0.5 45
214.0397 0.5 45
//