ACCESSION: MSBNK-Eawag_Additional_Specs-ET310402
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0ik9-2940000000-3a0aae3db0c194c93484
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -0.46
80.0495 C5H6N+ 1 80.0495 -0.11
87.0442 C4H7O2+ 1 87.0441 1.33
88.0755 C4H10NO+ 1 88.0757 -2.41
89.0597 C4H9O2+ 1 89.0597 -0.1
90.055 C3H8NO2+ 1 90.055 0.77
95.0127 C5H3O2+ 1 95.0128 -0.62
99.0553 C4H7N2O+ 1 99.0553 -0.09
101.0597 C5H9O2+ 1 101.0597 0.24
103.0753 C5H11O2+ 1 103.0754 -1.02
104.0494 C7H6N+ 1 104.0495 -0.99
104.0705 C4H10NO2+ 1 104.0706 -1.17
106.0651 C7H8N+ 1 106.0651 0.02
107.0704 C4H11O3+ 1 107.0703 1.42
108.0444 C6H6NO+ 1 108.0444 -0.28
109.052 C6H7NO+ 1 109.0522 -1.66
118.0865 C5H12NO2+ 1 118.0863 1.85
119.0604 C7H7N2+ 1 119.0604 0.13
120.0441 C7H6NO+ 1 120.0444 -2.15
122.0602 C7H8NO+ 2 122.06 1.56
133.0859 C6H13O3+ 1 133.0859 -0.18
134.0893 CH14N2O5+ 1 134.0897 -3.26
136.0394 C7H6NO2+ 2 136.0393 0.53
137.0462 C5H5N4O+ 1 137.0458 3.22
146.0714 C8H8N3+ 2 146.0713 0.68
147.0792 C8H9N3+ 1 147.0791 0.4
148.1047 H14N5O4+ 1 148.104 4.85
150.055 C8H8NO2+ 3 150.055 0.56
151.0628 C8H9NO2+ 2 151.0628 0.39
152.0707 C8H10NO2+ 1 152.0706 0.72
159.0787 C9H9N3+ 1 159.0791 -2.45
160.0871 C9H10N3+ 1 160.0869 1.02
161.0014 C4H5N2O3S+ 2 161.0015 -0.81
163.1112 C9H13N3+ 1 163.1104 4.99
166.05 C8H8NO3+ 2 166.0499 0.84
168.0118 C7H6NO2S+ 1 168.0114 2.63
168.0656 C8H10NO3+ 2 168.0655 0.42
172.0866 C10H10N3+ 1 172.0869 -1.6
174.0663 C9H8N3O+ 2 174.0662 0.43
174.0791 C10H10N2O+ 1 174.0788 1.64
179.1062 C9H13N3O+ 1 179.1053 4.69
186.022 C7H8NO3S+ 1 186.0219 0.2
189.0897 C10H11N3O+ 1 189.0897 0.27
193.0297 C8H7N3OS+ 1 193.0304 -3.85
200.0823 C11H10N3O+ 1 200.0818 2.44
202.0975 C11H12N3O+ 1 202.0975 0.11
205.0857 C12H13O3+ 1 205.0859 -0.91
206.0384 C9H8N3OS+ 1 206.0383 0.69
206.0917 C10H12N3O2+ 1 206.0924 -3.18
214.0169 C8H8NO4S+ 1 214.0169 0.39
218.0923 C11H12N3O2+ 1 218.0924 -0.66
246.0873 C12H12N3O3+ 1 246.0873 0.09
248.1022 C12H14N3O3+ 1 248.103 -2.96
266.0588 C11H12N3O3S+ 1 266.0594 -2.19
312.0646 C12H14N3O5S+ 1 312.0649 -0.7
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
59.0491 41688.2 73
80.0495 4803.4 8
87.0442 24424.4 43
88.0755 2390.5 4
89.0597 189982.4 337
90.055 13324.5 23
95.0127 4258.3 7
99.0553 61269.5 108
101.0597 50955.9 90
103.0753 19945.8 35
104.0494 4210.1 7
104.0705 21435.3 38
106.0651 108328.2 192
107.0704 1893.5 3
108.0444 93582.3 166
109.052 3290.6 5
118.0865 1981.9 3
119.0604 9428.2 16
120.0441 7124.8 12
122.0602 22601.5 40
133.0859 47489.4 84
134.0893 32865.9 58
136.0394 28140.9 49
137.0462 2128.2 3
146.0714 18688.6 33
147.0792 21458.9 38
148.1047 8100.4 14
150.055 155051 275
151.0628 369347.8 655
152.0707 27611.5 48
159.0787 14802.1 26
160.0871 17527.1 31
161.0014 10194.5 18
163.1112 8566.6 15
166.05 282343.9 501
168.0118 2591.6 4
168.0656 2804.2 4
172.0866 17981.9 31
174.0663 16537.7 29
174.0791 3048.6 5
179.1062 8224.2 14
186.022 9285.6 16
189.0897 83321.9 147
193.0297 3153 5
200.0823 2315 4
202.0975 44991.8 79
205.0857 8374.7 14
206.0384 10265.3 18
206.0917 2106.6 3
214.0169 562954.1 999
218.0923 22438.5 39
246.0873 97351.7 172
248.1022 2906.5 5
266.0588 9413.5 16
312.0646 117821.5 209
//
