MassBank Record: SM821851



 Acid Orange 7 (free acid); LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: PUBCHEM CID:100958454 CH$LINK: INCHIKEY RDUJRVXKAIVTDH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21535662
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 //