MassBank Record: MSBNK-ACES_SU-AS000048
ACCESSION: MSBNK-ACES_SU-AS000048
RECORD_TITLE: Disperse Orange 1; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)
CH$NAME: Disperse Orange 1
CH$NAME: 4-[(4-nitrophenyl)diazenyl]-N-phenylaniline
CH$COMPOUND_CLASS: Azo Dyes
CH$FORMULA: C18H14N4O2
CH$EXACT_MASS: 318.1117
CH$SMILES: O=[N+]([O-])C1=CC=C(N=NC2=CC=C(C=C2)NC=3C=CC=CC3)C=C1
CH$IUPAC: InChI=1S/C18H14N4O2/c23-22(24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H
AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.770100
AC$CHROMATOGRAPHY: UOA_RTI 830.8100
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min
MS$FOCUSED_ION: BASE_PEAK 318.11264
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1047
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL
PK$SPLASH: splash10-014i-3229000000-4f112d8fe9b20890e7e2
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
62.96402 237090 85
74.27216 20394 7
78.03487 26802 10
78.95917 114363 41
90.03511 20828 7
92.02701 191812 69
93.03416 20618 7
94.93628 898567 321
94.95255 19947 7
95.01366 56148 20
95.0144 50332 18
95.94415 46825 17
96.9323 100786 36
108.02168 43140 15
111.93889 23841 9
122.02432 154506 55
122.02557 144213 52
134.88304 20739 7
136.02788 90617 32
139.97067 44945 16
140.97867 76320 27
151.43967 20134 7
166.06615 126237 45
167.0746 77161 28
170.06078 69236 25
183.06912 42242 15
190.97256 21656 8
191.97653 23613 8
192.96976 47534 17
207.95738 48805 17
212.3761 63518 23
212.39272 59089 21
241.07347 34456 12
260.10831 53286 19
271.11124 112085 40
287.10617 91543 33
288.11407 673881 241
289.1174 95722 34
315.95468 431392 154
316.95856 57292 20
317.104 708774 253
317.95129 91977 33
318.11264 2796445 999
319.11688 317773 114
//