MassBank Record: ET310456



 SMZ-AcOH; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: ET310456
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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$SPLASH: splash10-0229-5900000000-32fb62e394c14705d402 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.9624 O2S- 1 63.9624 -0.34 78.9733 HNO2S- 1 78.9733 -0.18 79.9812 H2NO2S- 1 79.9812 0.83 91.0187 C6H3O- 1 91.0189 -2.09 92.0507 C6H6N- 1 92.0506 1.84 102.0349 C7H4N- 1 102.0349 -0.61 104.0505 C7H6N- 1 104.0506 -0.59 118.0299 C7H4NO- 1 118.0298 0.3 119.0612 C7H7N2- 1 119.0615 -2.56 120.0455 C7H6NO- 1 120.0455 0.19 122.0611 C7H8NO- 1 122.0611 -0.4 139.9942 C6H4O2S- 1 139.9937 3.18 168.0124 C7H6NO2S- 1 168.0125 -0.44 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 63.9624 42018.2 583 78.9733 1917.8 26 79.9812 2476.1 34 91.0187 3234 44 92.0507 13892.7 193 102.0349 2712.5 37 104.0505 7213.8 100 118.0299 2548.2 35 119.0612 3591.8 49 120.0455 71900.2 999 122.0611 7803 108 139.9942 2966.4 41 168.0124 8722.5 121 //