MassBank Record: ET310404



 SMZ-AcOH; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET310404
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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$SPLASH: splash10-05fr-2900000000-b0e9e12fcd2fbd757fab PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 -0.02 55.0178 C3H3O+ 1 55.0178 -0.08 57.0334 C3H5O+ 1 57.0335 -1.17 57.0698 C4H9+ 1 57.0699 -0.64 59.0492 C3H7O+ 1 59.0491 0.32 60.0442 C2H6NO+ 1 60.0444 -2.36 65.0385 C5H5+ 1 65.0386 -0.79 67.0542 C5H7+ 1 67.0542 0.31 68.0496 C4H6N+ 1 68.0495 1.21 70.0651 C4H8N+ 1 70.0651 0.31 71.0492 C4H7O+ 1 71.0491 0.89 72.0444 C3H6NO+ 1 72.0444 0.13 77.0385 C6H5+ 1 77.0386 -1.63 79.0542 C6H7+ 1 79.0542 0 80.0494 C5H6N+ 1 80.0495 -0.39 81.0695 C6H9+ 1 81.0699 -4.06 87.0442 C4H7O2+ 1 87.0441 1.24 89.0597 C4H9O2+ 1 89.0597 0.24 90.0553 C3H8NO2+ 1 90.055 3.57 91.0416 C6H5N+ 1 91.0417 -0.69 92.0494 C6H6N+ 1 92.0495 -0.74 93.0335 C6H5O+ 1 93.0335 -0.31 93.0574 C6H7N+ 1 93.0573 1.1 94.0652 C6H8N+ 1 94.0651 0.4 95.0492 C6H7O+ 1 95.0491 0.49 96.0442 C5H6NO+ 1 96.0444 -1.59 97.0396 C4H5N2O+ 1 97.0396 0.07 99.0553 C4H7N2O+ 1 99.0553 -0.17 101.0598 C5H9O2+ 1 101.0597 1.15 104.0494 C7H6N+ 1 104.0495 -0.33 104.0706 C4H10NO2+ 1 104.0706 0.07 105.0448 C6H5N2+ 1 105.0447 0.89 105.0574 C7H7N+ 1 105.0573 0.86 106.0651 C7H8N+ 1 106.0651 0.09 108.0444 C6H6NO+ 1 108.0444 0.36 110.06 C6H8NO+ 1 110.06 -0.31 112.0757 C6H10NO+ 1 112.0757 -0.25 119.0604 C7H7N2+ 1 119.0604 0.25 120.0444 C7H6NO+ 1 120.0444 0.33 121.1013 C9H13+ 1 121.1012 0.83 122.06 C7H8NO+ 1 122.06 -0.06 131.0597 C8H7N2+ 1 131.0604 -4.84 132.0443 C8H6NO+ 2 132.0444 -0.8 132.0679 C8H8N2+ 1 132.0682 -2.34 136.0396 C7H6NO2+ 2 136.0393 2.21 137.0475 C7H7NO2+ 2 137.0471 2.67 144.0684 C9H8N2+ 2 144.0682 1.67 145.0752 CH13N4O2S+ 1 145.0754 -0.87 145.0858 C7H13O3+ 1 145.0859 -1.11 146.0711 C8H8N3+ 1 146.0713 -1.2 147.0794 C8H9N3+ 1 147.0791 1.95 150.0549 C8H8NO2+ 3 150.055 -0.05 151.0738 C7H9N3O+ 1 151.074 -1.65 158.0714 C9H8N3+ 2 158.0713 0.69 159.0792 C9H9N3+ 1 159.0791 0.42 160.0868 C9H10N3+ 1 160.0869 -0.7 166.05 C8H8NO3+ 2 166.0499 0.57 168.0652 H14N3O5S+ 2 168.0649 1.85 172.0871 C10H10N3+ 1 172.0869 0.88 174.0662 C9H8N3O+ 2 174.0662 -0.1 175.0865 C10H11N2O+ 1 175.0866 -0.27 186.0671 C4H14N2O4S+ 2 186.0669 1.34 214.0178 C8H8NO4S+ 1 214.0169 4.38 PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 53.0386 2751.1 6 55.0178 28724.9 64 57.0334 7292.3 16 57.0698 2634.3 5 59.0492 47739.8 106 60.0442 13255.6 29 65.0385 13563.3 30 67.0542 11624 25 68.0496 7945.1 17 70.0651 2112.4 4 71.0492 1859.8 4 72.0444 2442 5 77.0385 2099 4 79.0542 17550.2 39 80.0494 2810.6 6 81.0695 2242.2 5 87.0442 12442.8 27 89.0597 31525 70 90.0553 2496.3 5 91.0416 9097.1 20 92.0494 17820.3 39 93.0335 23395.2 52 93.0574 2105.9 4 94.0652 87563.8 195 95.0492 47303.6 105 96.0442 7928.4 17 97.0396 2051.9 4 99.0553 39600.7 88 101.0598 33306.6 74 104.0494 162125.6 361 104.0706 10408.1 23 105.0448 3270.9 7 105.0574 12900 28 106.0651 429853.3 959 108.0444 33948.8 75 110.06 11124.3 24 112.0757 3681.5 8 119.0604 8398.2 18 120.0444 447520.8 999 121.1013 2263 5 122.06 188302.1 420 131.0597 2373.8 5 132.0443 15298.1 34 132.0679 3109.1 6 136.0396 11510.3 25 137.0475 7626.2 17 144.0684 7996.7 17 145.0752 2214.8 4 145.0858 2339.6 5 146.0711 22417.7 50 147.0794 12159.4 27 150.0549 55501.3 123 151.0738 2259.8 5 158.0714 2933 6 159.0792 28949.3 64 160.0868 10038.3 22 166.05 210320.9 469 168.0652 7872.3 17 172.0871 17578.9 39 174.0662 19958.3 44 175.0865 1915.5 4 186.0671 2578.9 5 214.0178 1923 4 //