MassBank Record: ET310405



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

ACCESSION: ET310405
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 16.844 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$SPLASH: splash10-05fr-3900000000-f75bda36bd30eeed7f6a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.47 53.0386 C4H5+ 1 53.0386 0.12 55.0178 C3H3O+ 1 55.0178 -0.22 56.0494 C3H6N+ 1 56.0495 -1.01 57.0334 C3H5O+ 1 57.0335 -1.3 57.0698 C4H9+ 1 57.0699 -1.17 59.0492 C3H7O+ 1 59.0491 1.22 60.0204 C2H4O2+ 1 60.0206 -2.59 60.0444 C2H6NO+ 1 60.0444 0.69 65.0386 C5H5+ 1 65.0386 -0.08 67.0543 C5H7+ 1 67.0542 0.42 68.0495 C4H6N+ 1 68.0495 0.64 72.0444 C3H6NO+ 1 72.0444 -0.3 73.0282 C3H5O2+ 1 73.0284 -3.13 77.0386 C6H5+ 1 77.0386 -0.24 78.0337 C5H4N+ 1 78.0338 -2.01 78.0462 C6H6+ 1 78.0464 -2.43 79.0543 C6H7+ 1 79.0542 0.78 80.0493 C5H6N+ 1 80.0495 -1.63 87.0441 C4H7O2+ 1 87.0441 0.01 89.0597 C4H9O2+ 1 89.0597 -0.53 91.0415 C6H5N+ 1 91.0417 -1.11 92.0495 C6H6N+ 1 92.0495 0.25 93.0336 C6H5O+ 1 93.0335 0.92 93.0572 C6H7N+ 1 93.0573 -1.11 94.0652 C6H8N+ 1 94.0651 0.64 95.0491 C6H7O+ 1 95.0491 0.01 96.0443 C5H6NO+ 1 96.0444 -0.64 99.0555 C4H7N2O+ 1 99.0553 2.53 101.0598 C5H9O2+ 1 101.0597 0.92 104.0495 C7H6N+ 1 104.0495 -0.11 105.045 C6H5N2+ 2 105.0447 2.78 105.0573 C7H7N+ 1 105.0573 -0.3 106.0651 C7H8N+ 1 106.0651 0.16 108.0443 C6H6NO+ 1 108.0444 -1.05 110.0598 C6H8NO+ 1 110.06 -1.77 119.0607 C7H7N2+ 2 119.0604 2.37 120.0444 C7H6NO+ 1 120.0444 0.46 122.0601 C7H8NO+ 1 122.06 0.5 131.0601 C8H7N2+ 1 131.0604 -2.27 132.0447 C8H6NO+ 2 132.0444 2.32 132.0683 C8H8N2+ 2 132.0682 1.01 136.9784 C2H3NO4S+ 1 136.9777 4.81 137.0473 C7H7NO2+ 2 137.0471 1.33 143.0606 C9H7N2+ 2 143.0604 1.65 144.0682 C9H8N2+ 2 144.0682 0.29 145.0636 C8H7N3+ 2 145.0634 1.18 146.0716 C8H8N3+ 2 146.0713 2.14 147.0793 C8H9N3+ 1 147.0791 1.64 150.0549 C8H8NO2+ 3 150.055 -0.35 158.0714 C9H8N3+ 2 158.0713 0.79 159.079 C9H9N3+ 1 159.0791 -0.92 160.086 CH14N5O2S+ 1 160.0863 -1.68 166.05 C8H8NO3+ 2 166.0499 1.02 172.0867 C10H10N3+ 1 172.0869 -1.51 174.0667 C3H14N2O4S+ 3 174.0669 -1.09 230.0205 C12H6O5+ 2 230.021 -2.13 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 50.0151 2250.2 3 53.0386 11363.3 18 55.0178 31819.4 51 56.0494 4135 6 57.0334 12297.2 20 57.0698 3274.4 5 59.0492 24625.2 40 60.0204 1984.7 3 60.0444 12856.2 20 65.0386 49938.5 81 67.0543 26133.5 42 68.0495 9453.4 15 72.0444 2631.1 4 73.0282 1971 3 77.0386 3811.3 6 78.0337 1996.6 3 78.0462 2676.4 4 79.0543 29775.9 48 80.0493 1992.5 3 87.0441 8467.6 13 89.0597 11997.1 19 91.0415 24191.2 39 92.0495 60543.1 98 93.0336 26535 43 93.0572 4444.5 7 94.0652 94277.7 153 95.0491 68539.9 111 96.0443 35918.7 58 99.0555 22136.6 36 101.0598 17706.1 28 104.0495 193697.6 315 105.045 16470.5 26 105.0573 20525.9 33 106.0651 393892.8 641 108.0443 3054.4 4 110.0598 13392.3 21 119.0607 8082.8 13 120.0444 613105.7 999 122.0601 67948.5 110 131.0601 2752.3 4 132.0447 8002 13 132.0683 3974.7 6 136.9784 1801.1 2 137.0473 15351.2 25 143.0606 3308.2 5 144.0682 11500.3 18 145.0636 1806.2 2 146.0716 16672.3 27 147.0793 4189.7 6 150.0549 10593.7 17 158.0714 7247.3 11 159.079 21958.2 35 160.086 1987.3 3 166.05 40535.4 66 172.0867 9727.5 15 174.0667 7166.6 11 230.0205 1789.1 2 //