MassBank Record: MSBNK-ACES_SU-AS000261
ACCESSION: MSBNK-ACES_SU-AS000261
RECORD_TITLE: Red 2G; LC-ESI-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$NAME: Red 2G
CH$NAME: 5-acetamido-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CH$COMPOUND_CLASS: Dye; Food additives; Azo compounds; Naphthols; Azobenzenes
CH$FORMULA: C18H15N3O8S2
CH$EXACT_MASS: 465.0301
CH$SMILES: O=C(NC1=CC(=CC=2C=C(C(N=NC=3C=CC=CC3)=C(O)C21)S(=O)(=O)O)S(=O)(=O)O)C
CH$IUPAC: InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)
AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$CHROMATOGRAPHY: RETENTION_TIME 9.849500
AC$CHROMATOGRAPHY: UOA_RTI 261.2000
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 464.02279
MS$FOCUSED_ION: PRECURSOR_M/Z 464.0230
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL
PK$SPLASH: splash10-03di-0231900000-f12cf1b440bb7aa13746
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
79.95764 96845 48
80.96538 27810 14
143.02557 48284 24
156.0459 21502 11
157.04037 22201 11
160.04185 25711 13
173.04834 33677 17
184.04022 30960 15
185.03589 324015 161
198.05606 27483 14
200.03505 178065 89
210.78304 70573 35
224.00204 27416 14
227.04677 61189 30
237.01125 52832 26
253.0045 35071 17
262.01813 55091 27
263.99667 278098 139
278.01321 42106 21
343.95544 52407 26
358.97803 316810 158
464.02279 2004289 999
//