MassBank Record: SM821801



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


ACCESSION: SM821801
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 POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 13.403 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9845 MS$FOCUSED_ION: PRECURSOR_M/Z 329.0591 MS$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: splash10-056r-0904000000-1c7aa0beaedad048a943 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 75.0231 C6H3+ 1 75.0229 1.95 77.0387 C6H5+ 1 77.0386 1.71 80.0495 C5H6N+ 1 80.0495 0.48 81.0336 C5H5O+ 1 81.0335 0.85 91.0542 C7H7+ 1 91.0542 -0.17 92.0496 C6H6N+ 1 92.0495 1 95.0491 C6H7O+ 1 95.0491 0.04 101.0385 C8H5+ 1 101.0386 -1 105.0448 C6H5N2+ 1 105.0447 0.53 108.0444 C6H6NO+ 1 108.0444 0.37 109.0522 C6H7NO+ 1 109.0522 0.16 115.0542 C9H7+ 1 115.0542 -0.59 119.0491 C8H7O+ 1 119.0491 -0.1 127.0413 C9H5N+ 1 127.0417 -2.87 128.0495 C9H6N+ 2 128.0495 0.43 129.0448 C8H5N2+ 1 129.0447 0.32 146.0601 C9H8NO+ 1 146.06 0.19 156.0444 C10H6NO+ 2 156.0444 0.08 158.0602 C10H8NO+ 1 158.06 0.8 160.0758 C10H10NO+ 1 160.0757 0.73 173.0142 C6H7NO3S+ 2 173.0141 0.7 174.0551 C10H8NO2+ 1 174.055 0.57 174.9922 C3H3N4O3S+ 1 174.992 0.87 188.0707 C11H10NO2+ 1 188.0706 0.3 218.0841 C15H10N2+ 1 218.0838 1.14 219.0918 C15H11N2+ 1 219.0917 0.68 220.076 C15H10NO+ 1 220.0757 1.21 220.0994 C15H12N2+ 1 220.0995 -0.41 229.0763 C16H9N2+ 1 229.076 1.27 230.0839 C16H10N2+ 1 230.0838 0.3 231.0917 C16H11N2+ 1 231.0917 0.32 232.0998 C16H12N2+ 1 232.0995 1.26 235.0866 C15H11N2O+ 1 235.0866 -0.01 247.0869 C16H11N2O+ 1 247.0866 1.13 248.0945 C16H12N2O+ 1 248.0944 0.48 249.1023 C16H13N2O+ 1 249.1022 0.31 250.0741 C15H10N2O2+ 1 250.0737 1.77 251.0008 C11H7O5S+ 2 251.0009 -0.38 279.0767 C16H11N2O3+ 1 279.0764 1.14 301.0639 C15H13N2O3S+ 1 301.0641 -0.86 311.0487 C16H11N2O3S+ 1 311.0485 0.58 312.0565 C16H12N2O3S+ 1 312.0563 0.55 314.0356 C15H10N2O4S+ 1 314.0356 0.21 328.0512 C16H12N2O4S+ 1 328.0512 -0.17 329.0593 C16H13N2O4S+ 1 329.0591 0.64 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 75.0231 17138.5 3 77.0387 20570.6 4 80.0495 73955.8 15 81.0336 10493.9 2 91.0542 39005.9 8 92.0496 16054.2 3 95.0491 35677.3 7 101.0385 30670.3 6 105.0448 6819 1 108.0444 757758.7 155 109.0522 69463.9 14 115.0542 6160.9 1 119.0491 46439 9 127.0413 5186.6 1 128.0495 3980933.5 819 129.0448 114865.1 23 146.0601 630127.4 129 156.0444 4325810 890 158.0602 35628.2 7 160.0758 63754.5 13 173.0142 2335554.5 480 174.0551 478062.8 98 174.9922 23485 4 188.0707 195911.1 40 218.0841 15387.7 3 219.0918 53629 11 220.076 5083.3 1 220.0994 17360.2 3 229.0763 12718.6 2 230.0839 15995.2 3 231.0917 51568.6 10 232.0998 23395.7 4 235.0866 7272.3 1 247.0869 61147.6 12 248.0945 89144.2 18 249.1023 21958.1 4 250.0741 5717 1 251.0008 6343.3 1 279.0767 5339.9 1 301.0639 7415.8 1 311.0487 384661.1 79 312.0565 1597540.5 328 314.0356 29963.3 6 328.0512 15444.8 3 329.0593 4854131.5 999 //