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MSBNK-CASMI_2016-SM821851.txt
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ACCESSION: MSBNK-CASMI_2016-SM821851
RECORD_TITLE: Acid Orange 7 (free acid); LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8218
CH$NAME: Acid Orange 7 (free acid)
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H12N2O4S
CH$EXACT_MASS: 328.05178
CH$SMILES: OC1=CC=C2C=CC=CC2=C1N=NC1=CC=C(C=C1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,19H,(H,20,21,22)
CH$LINK: PUBCHEM CID:11315
CH$LINK: INCHIKEY RDUJRVXKAIVTDH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21535662
CH$LINK: COMPTOX DTXSID7047986
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.232 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.0444
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0445
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00b9-1809000000-fcdf5c6f78bbc29f643a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0331 C4H3N3- 1 93.0332 -1.49
95.0124 C3HN3O- 1 95.0125 -1.1
106.0286 C4H2N4- 1 106.0285 0.96
107.0365 C4H3N4- 1 107.0363 1.84
155.9886 C6H4O3S- 1 155.9887 -0.5
156.9965 C6H5O3S- 1 156.9965 -0.04
157.0532 C10H7NO- 1 157.0533 -0.82
158.9757 C5H3O4S- 1 158.9758 -0.24
169.9916 C6H4NO3S- 1 169.9917 -0.71
170.9995 C6H5NO3S- 1 170.9996 -0.47
171.9835 C6H4O4S- 1 171.9836 -0.64
219.0815 C16H11O- 1 219.0815 -0.19
235.0761 C16H11O2- 1 235.0765 -1.51
247.0876 C16H11N2O- 1 247.0877 -0.52
263.0828 C16H11N2O2- 1 263.0826 0.57
327.0444 C16H11N2O4S- 1 327.0445 -0.41
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
93.0331 2128153.8 112
95.0124 501288.7 26
106.0286 55387.1 2
107.0365 1428839.9 75
155.9886 3177124.5 167
156.9965 140380.4 7
157.0532 81630.7 4
158.9757 326825.7 17
169.9916 323612.1 17
170.9995 13125972 693
171.9835 146053.4 7
219.0815 171738.6 9
235.0761 45646.8 2
247.0876 286487.6 15
263.0828 80101.1 4
327.0444 18916394 999
//