ACCESSION: MSBNK-Eawag_Additional_Specs-ET310403
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0q29-1900000000-7fce211acdba9db0b1d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.22
57.0335 C3H5O+ 1 57.0335 -0.7
57.0698 C4H9+ 1 57.0699 -1.84
59.0491 C3H7O+ 1 59.0491 -0.33
60.0443 C2H6NO+ 1 60.0444 -1.28
68.0495 C4H6N+ 1 68.0495 -0.36
72.0443 C3H6NO+ 1 72.0444 -1.35
77.0384 C6H5+ 1 77.0386 -2.72
79.0542 C6H7+ 1 79.0542 -0.96
80.0495 C5H6N+ 1 80.0495 0.08
81.0336 C5H5O+ 1 81.0335 1.22
87.044 C4H7O2+ 1 87.0441 -0.07
89.0597 C4H9O2+ 1 89.0597 -0.19
90.0549 C3H8NO2+ 1 90.055 -0.67
92.0493 C6H6N+ 1 92.0495 -1.98
93.0337 C6H5O+ 1 93.0335 2.72
94.0651 C6H8N+ 1 94.0651 0.07
95.0127 C5H3O2+ 1 95.0128 -0.3
95.049 C6H7O+ 1 95.0491 -1.52
95.0856 C7H11+ 1 95.0855 0.88
99.0552 C4H7N2O+ 1 99.0553 -0.48
101.0597 C5H9O2+ 1 101.0597 -0.21
103.0758 C5H11O2+ 1 103.0754 4.16
104.0494 C7H6N+ 1 104.0495 -0.55
104.0706 C4H10NO2+ 1 104.0706 -0.51
105.0573 C7H7N+ 1 105.0573 0.14
106.0651 C7H8N+ 1 106.0651 -0.12
108.0444 C6H6NO+ 1 108.0444 -0.28
110.0599 C6H8NO+ 1 110.06 -1.07
118.0864 C5H12NO2+ 1 118.0863 0.81
119.0607 C7H7N2+ 2 119.0604 3.01
120.0445 C7H6NO+ 1 120.0444 0.52
122.06 C7H8NO+ 1 122.06 -0.19
131.0604 C8H7N2+ 2 131.0604 0.52
132.0443 C8H6NO+ 2 132.0444 -0.45
133.0857 C6H13O3+ 1 133.0859 -1.44
136.0395 C7H6NO2+ 2 136.0393 1.2
137.0467 C7H7NO2+ 1 137.0471 -3.46
144.0678 C9H8N2+ 1 144.0682 -3.1
145.0856 C7H13O3+ 1 145.0859 -2.26
146.0712 C8H8N3+ 1 146.0713 -0.47
147.0795 C8H9N3+ 1 147.0791 2.47
150.055 C8H8NO2+ 3 150.055 0.56
151.0628 C8H9NO2+ 2 151.0628 0.29
152.0699 C8H10NO2+ 2 152.0706 -4.6
158.0715 C9H8N3+ 2 158.0713 1.27
159.0792 C9H9N3+ 1 159.0791 0.52
160.0871 C9H10N3+ 1 160.0869 0.92
161.0008 C4H5N2O3S+ 1 161.0015 -4.5
164.115 C4H14N5O2+ 1 164.1142 4.66
166.05 C8H8NO3+ 2 166.0499 0.57
168.0655 C8H10NO3+ 2 168.0655 0.15
172.0869 C10H10N3+ 1 172.0869 0.08
174.066 C9H8N3O+ 2 174.0662 -0.97
175.0867 C10H11N2O+ 1 175.0866 0.69
179.1062 C9H13N3O+ 1 179.1053 4.95
189.0895 C10H11N3O+ 1 189.0897 -0.85
202.098 C11H12N3O+ 1 202.0975 2.3
205.0847 C10H11N3O2+ 1 205.0846 0.43
206.0376 C9H8N3OS+ 1 206.0383 -3.08
214.0169 C8H8NO4S+ 1 214.0169 0.25
218.0927 C11H12N3O2+ 1 218.0924 1.29
246.0877 C12H12N3O3+ 1 246.0873 1.58
277.9602 C8N5O5S+ 1 277.9615 -4.44
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
55.0178 10962.7 22
57.0335 3108.8 6
57.0698 3128.7 6
59.0491 57621.2 118
60.0443 7473.4 15
68.0495 6790.9 13
72.0443 3508.4 7
77.0384 2453.8 5
79.0542 10530 21
80.0495 4144.6 8
81.0336 3735.3 7
87.044 20540.5 42
89.0597 113995.5 233
90.0549 8288.9 17
92.0493 4345.2 8
93.0337 8544.2 17
94.0651 31500.9 64
95.0127 9033.7 18
95.049 16542.5 33
95.0856 2802 5
99.0552 63700 130
101.0597 53333.2 109
103.0758 3159 6
104.0494 64431.2 132
104.0706 30824.6 63
105.0573 2740.3 5
106.0651 395030.8 810
108.0444 135350.5 277
110.0599 2035 4
118.0864 4376.9 8
119.0607 3617.2 7
120.0445 157730.6 323
122.06 169449.6 347
131.0604 2229.3 4
132.0443 7630 15
133.0857 3333.6 6
136.0395 38109.8 78
137.0467 2020.1 4
144.0678 2436.3 4
145.0856 2497.4 5
146.0712 15243.8 31
147.0795 15012.8 30
150.055 203631.4 417
151.0628 116921.7 239
152.0699 3196.8 6
158.0715 8351.9 17
159.0792 48322.8 99
160.0871 12227.6 25
161.0008 6813.7 13
164.115 3566.6 7
166.05 487004.6 999
168.0655 19628.3 40
172.0869 40416.3 82
174.066 26903.6 55
175.0867 2443 5
179.1062 3224 6
189.0895 14284.6 29
202.098 9318.4 19
205.0847 2664.7 5
206.0376 2777.8 5
214.0169 69266.3 142
218.0927 14544.1 29
246.0877 8363.9 17
277.9602 2137.4 4
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