MassBank Record: ET310452



 SMZ-AcOH; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: ET310452
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]-
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
PUBLICATION: 
COMMENT: CONFIDENCE Tentative identification: molecular formula only (Level 4)
COMMENT: ALGAE_TP_ID 3104

CH$NAME: SMZ-AcOH CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12O5H13N3S1 CH$EXACT_MASS: 311.0576 CH$SMILES: N/A CH$IUPAC: N/A
AC$INSTRUMENT: Q-Exactive + Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.866 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 91.0036 MS$FOCUSED_ION: PRECURSOR_M/Z 310.0503 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 1.99.11
PK$SPLASH: splash10-014i-1900000000-0185652602441707b9e1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.9625 O2S- 1 63.9624 0.5 82.0171 C3H2N2O- 1 82.0173 -1.98 82.0298 C4H4NO- 1 82.0298 0.12 92.0504 C6H6N- 1 92.0506 -1.97 96.033 C4H4N2O- 1 96.0329 1.22 97.0408 C4H5N2O- 1 97.0407 0.69 119.0613 C7H7N2- 1 119.0615 -1.34 120.0455 C7H6NO- 1 120.0455 0.13 121.0772 C7H9N2- 1 121.0771 0.95 122.0611 C7H8NO- 1 122.0611 0.1 141.0018 C6H5O2S- 1 141.0016 1.96 145.065 C8H7N3- 1 145.0645 2.86 150.0563 C8H8NO2- 1 150.0561 1.59 156.0126 C6H6NO2S- 1 156.0125 1.03 159.9946 C4H4N2O3S- 1 159.9948 -1.43 160.0877 C9H10N3- 1 160.088 -1.77 168.0124 C7H6NO2S- 1 168.0125 -0.53 169.0204 C7H7NO2S- 1 169.0203 0.87 170.0278 C7H8NO2S- 1 170.0281 -1.69 173.047 C2H11N3O4S- 1 173.0476 -3.32 174.0682 C11H10O2- 1 174.0686 -2.46 183.023 C7H7N2O2S- 1 183.0234 -1.76 185.039 C7H9N2O2S- 1 185.039 -0.1 187.0749 C10H9N3O- 1 187.0751 -0.88 188.083 C10H10N3O- 1 188.0829 0.28 202.099 C11H12N3O- 1 202.0986 1.82 214.0181 C8H8NO4S- 1 214.018 0.64 230.0936 C12H12N3O2- 1 230.0935 0.45 266.0599 C11H12N3O3S- 1 266.0605 -2.38 310.0507 C12H12N3O5S- 1 310.0503 1.2 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 63.9625 8478.6 25 82.0171 4287.8 12 82.0298 40456.6 121 92.0504 7599.4 22 96.033 11856 35 97.0408 8980.6 26 119.0613 22032.3 66 120.0455 13246 39 121.0772 4244.3 12 122.0611 3367.9 10 141.0018 6052.6 18 145.065 2105 6 150.0563 15872.6 47 156.0126 11093.6 33 159.9946 12467.4 37 160.0877 9894.1 29 168.0124 332671.8 999 169.0204 10938.4 32 170.0278 51240.8 153 173.047 1667.6 5 174.0682 1798.7 5 183.023 14610.9 43 185.039 89048.8 267 187.0749 23126.4 69 188.083 2655.6 7 202.099 3662.1 10 214.0181 20281.6 60 230.0936 3410.9 10 266.0599 11356.7 34 310.0507 20768.8 62 //