MassBank Record: ET310453



 SMZ-AcOH; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: ET310453
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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$SPLASH: splash10-014i-1900000000-7347a0866fb28e7b0571 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.9625 O2S- 1 63.9624 0.14 82.0171 C3H2N2O- 1 82.0173 -2.35 82.0297 C4H4NO- 1 82.0298 -2.02 92.0505 C6H6N- 1 92.0506 -0.73 96.033 C4H4N2O- 1 96.0329 0.42 97.0408 C4H5N2O- 1 97.0407 1.09 106.0664 C7H8N- 1 106.0662 1.95 119.0614 C7H7N2- 1 119.0615 -1.02 120.0455 C7H6NO- 1 120.0455 0.19 121.0772 C7H9N2- 1 121.0771 0.25 122.0611 C7H8NO- 1 122.0611 -0.34 124.0432 C3H10NO2S- 1 124.0438 -4.84 139.9936 C6H4O2S- 1 139.9937 -0.85 141.0017 C6H5O2S- 1 141.0016 0.77 150.0561 C8H8NO2- 2 150.0561 0.07 152.0177 C7H6NOS- 1 152.0176 1.13 156.0126 C6H6NO2S- 1 156.0125 0.74 168.0124 C7H6NO2S- 1 168.0125 -0.53 169.0196 C7H7NO2S- 1 169.0203 -4.18 170.0282 C7H8NO2S- 1 170.0281 0.73 183.0234 C7H7N2O2S- 1 183.0234 0.24 185.0389 C7H9N2O2S- 1 185.039 -0.51 187.0748 C10H9N3O- 1 187.0751 -1.86 214.0175 C8H8NO4S- 1 214.018 -1.93 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 63.9625 22291.4 71 82.0171 2824.1 9 82.0297 14910.8 47 92.0505 30301.4 97 96.033 3129.2 10 97.0408 6887.4 22 106.0664 1878.6 6 119.0614 15700.6 50 120.0455 42334.1 135 121.0772 9329.6 29 122.0611 12953.7 41 124.0432 1581.9 5 139.9936 3071 9 141.0017 14193.9 45 150.0561 14260.4 45 152.0177 9043.6 28 156.0126 12243.9 39 168.0124 311946.6 999 169.0196 4001.3 12 170.0282 22871.8 73 183.0234 4131.2 13 185.0389 66641.4 213 187.0748 2563.9 8 214.0175 8953.2 28 //