MassBank Record: MSBNK-BAFG-CSL23111027630
ACCESSION: MSBNK-BAFG-CSL23111027630
RECORD_TITLE: Disperse Orange 37; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-053u-0910000000-fb75ef35b89c43dd734f
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
65.039 1.2 42
77.0394 1.3 46
78.0356 0.5 17
79.0557 0.7 24
91.0545 3.1 109
92.0496 5.5 194
93.0596 0.5 17
93.069 0.8 28
96.9855 1 35
97.98 0.8 28
103.0548 1.7 60
104.05 9.3 329
105.0576 17.3 612
106.0658 2.6 92
106.9458 3 106
107.0738 0.5 17
107.9768 1.1 38
108.9845 3.5 123
109.9801 1.8 63
116.0504 0.4 14
117.0574 1.3 46
118.0645 5.3 187
119.0609 7.2 255
120.0809 6 212
128.0499 1.1 38
131.0615 2.3 81
132.0654 1.2 42
132.0818 2.2 77
133.0893 28.2 999
134.0969 3.2 113
142.9453 7.5 265
143.9529 13.1 464
144.0686 0.4 14
144.9485 0.8 28
145.0762 3.5 123
147.0922 8 283
151.0531 0.6 21
152.063 0.4 14
158.0717 0.7 24
159.095 0.5 17
159.9488 2.7 95
171.9594 1.3 46
172.0855 1.8 63
178.0647 1.9 67
179.0624 0.7 24
186.0239 1.1 38
186.1035 0.4 14
189.9463 7.2 255
214.0431 2.5 88
217.954 2.1 74
242.0746 1.5 53
249.0054 1 35
271.0879 0.9 31
277.0173 10.8 382
277.0625 0.5 17
305.0484 6 212
317.0825 0.9 31
323.0104 5.5 194
351.0426 1.1 38
//