MassBank Record: ET310409



 SMZ-AcOH; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET310409
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) AC$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 16.844 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.2115 MS$FOCUSED_ION: PRECURSOR_M/Z 312.0649 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$SPLASH: splash10-0uxr-9000000000-ea42133f3b604bfe56ca PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.02 51.0229 C4H3+ 1 51.0229 -0.11 52.0181 C3H2N+ 1 52.0182 -1.01 52.0307 C4H4+ 1 52.0308 -0.62 53.0022 C3HO+ 1 53.0022 -0.52 53.0386 C4H5+ 1 53.0386 0.12 53.9973 C2NO+ 1 53.9974 -3.19 55.0179 C3H3O+ 1 55.0178 0.68 63.0229 C5H3+ 1 63.0229 -0.24 64.0182 C4H2N+ 1 64.0182 0.81 64.0307 C5H4+ 1 64.0308 -1.5 65.0386 C5H5+ 1 65.0386 0.15 66.0338 C4H4N+ 1 66.0338 0.04 66.0464 C5H6+ 1 66.0464 -0.23 75.0228 C6H3+ 1 75.0229 -1.08 76.0307 C6H4+ 1 76.0308 -0.6 77.0386 C6H5+ 1 77.0386 -0.04 78.034 C5H4N+ 1 78.0338 2.2 78.0463 C6H6+ 1 78.0464 -0.77 79.0417 C5H5N+ 1 79.0417 0.04 79.0543 C6H7+ 1 79.0542 0.78 80.0495 C5H6N+ 1 80.0495 0.37 81.0335 C5H5O+ 1 81.0335 0.09 91.0415 C6H5N+ 1 91.0417 -2.11 91.0541 C7H7+ 1 91.0542 -1.47 92.0495 C6H6N+ 1 92.0495 0.25 95.0492 C6H7O+ 1 95.0491 0.25 96.0443 C5H6NO+ 1 96.0444 -1.12 104.0495 C7H6N+ 1 104.0495 0.33 105.0448 C6H5N2+ 1 105.0447 0.31 106.0654 C7H8N+ 2 106.0651 2.47 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 50.0151 80501 626 51.0229 117272.7 912 52.0181 3643.7 28 52.0307 13104.9 101 53.0022 15932.4 123 53.0386 23734 184 53.9973 1786 13 55.0179 2869.9 22 63.0229 52612.9 409 64.0182 3976.6 30 64.0307 11385.5 88 65.0386 128427.9 999 66.0338 3548 27 66.0464 9768.4 75 75.0228 2699.3 20 76.0307 33878.1 263 77.0386 34945.4 271 78.034 16662.5 129 78.0463 15622 121 79.0417 1974.9 15 79.0543 4235.4 32 80.0495 2005.3 15 81.0335 7921.2 61 91.0415 3336.7 25 91.0541 1804.9 14 92.0495 23033.2 179 95.0492 53999.2 420 96.0443 7019.7 54 104.0495 21902 170 105.0448 26414.7 205 106.0654 3408.2 26 //