ACCESSION: MSBNK-CASMI_2016-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, 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 POSITIVE
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 13.403 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
//