MassBank Record: ET310455



 SMZ-AcOH; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: ET310455
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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$SPLASH: splash10-00xr-3900000000-e94c11f4e87eadc4090f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.9625 O2S- 1 63.9624 0.56 77.9656 NO2S- 1 77.9655 0.84 78.973 HNO2S- 1 78.9733 -4.62 79.981 H2NO2S- 1 79.9812 -1.65 91.0189 C6H3O- 1 91.0189 0.09 92.0506 C6H6N- 1 92.0506 0.35 102.0351 C7H4N- 1 102.0349 1.26 104.0505 C7H6N- 1 104.0506 -0.81 118.0301 C7H4NO- 2 118.0298 1.92 119.0612 C7H7N2- 1 119.0615 -2.43 120.0455 C7H6NO- 1 120.0455 -0.06 122.0612 C7H8NO- 1 122.0611 0.6 139.9936 C6H4O2S- 1 139.9937 -0.96 141.0015 C6H5O2S- 1 141.0016 -0.43 156.0121 C6H6NO2S- 1 156.0125 -2.29 168.0125 C7H6NO2S- 1 168.0125 0.1 185.0385 C7H9N2O2S- 1 185.039 -2.82 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 63.9625 43707.8 499 77.9656 1720 19 78.973 1667.2 19 79.981 3067.7 35 91.0189 2596.1 29 92.0506 16847.9 192 102.0351 3272.9 37 104.0505 9687.9 110 118.0301 2628.2 30 119.0612 2466.7 28 120.0455 87498.5 999 122.0612 15479.4 176 139.9936 3633.2 41 141.0015 6733.5 76 156.0121 2126.5 24 168.0125 54458.3 621 185.0385 6333.1 72 //