ACCESSION: MSBNK-Eawag_Additional_Specs-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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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
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