ACCESSION: MSBNK-Eawag_Additional_Specs-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
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$FORMULA: C12H13N3O5S
CH$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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
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