ACCESSION: MSBNK-Eawag_Additional_Specs-ET310406
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-05fr-6900000000-c722cb6dddceecc84996
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.75
53.0385 C4H5+ 1 53.0386 -0.74
55.0179 C3H3O+ 1 55.0178 0.26
55.0541 C4H7+ 1 55.0542 -1.48
56.0494 C3H6N+ 1 56.0495 -1.01
57.0333 C3H5O+ 1 57.0335 -2.57
59.0491 C3H7O+ 1 59.0491 -0.91
60.0204 C2H4O2+ 1 60.0206 -2.46
60.0443 C2H6NO+ 1 60.0444 -2.17
63.0227 C5H3+ 1 63.0229 -3.93
65.0386 C5H5+ 1 65.0386 0.15
67.0542 C5H7+ 1 67.0542 -0.15
68.0492 C4H6N+ 1 68.0495 -4.62
77.0384 C6H5+ 1 77.0386 -2.02
78.0338 C5H4N+ 1 78.0338 -0.44
78.0463 C6H6+ 1 78.0464 -0.67
79.0542 C6H7+ 1 79.0542 -0.19
80.0494 C5H6N+ 1 80.0495 -1.06
81.0335 C5H5O+ 1 81.0335 -0.19
90.0337 C6H4N+ 1 90.0338 -1.39
91.0416 C6H5N+ 1 91.0417 -0.52
91.0541 C7H7+ 1 91.0542 -1.73
92.0495 C6H6N+ 1 92.0495 0.01
93.0335 C6H5O+ 1 93.0335 0.59
93.0572 C6H7N+ 1 93.0573 -1.03
94.0651 C6H8N+ 1 94.0651 -0.01
95.0491 C6H7O+ 1 95.0491 -0.31
96.0443 C5H6NO+ 1 96.0444 -0.88
99.0554 C4H7N2O+ 1 99.0553 1.37
101.0597 C5H9O2+ 1 101.0597 -0.36
104.0494 C7H6N+ 1 104.0495 -0.33
105.0448 C6H5N2+ 1 105.0447 0.74
105.0573 C7H7N+ 1 105.0573 -0.01
106.0651 C7H8N+ 1 106.0651 0.16
110.0599 C6H8NO+ 1 110.06 -1.49
118.0532 CH12NO3S+ 1 118.0532 -0.14
119.0605 C7H7N2+ 1 119.0604 0.7
120.0444 C7H6NO+ 1 120.0444 0.26
122.0602 C7H8NO+ 2 122.06 1.44
131.0606 C8H7N2+ 2 131.0604 2.03
132.0435 H10N3O3S+ 1 132.0437 -1.99
132.0687 C8H8N2+ 2 132.0682 3.78
133.0637 C7H7N3+ 2 133.0634 2.08
137.0471 C7H7NO2+ 1 137.0471 -0.56
143.0606 C9H7N2+ 2 143.0604 1.54
144.0683 C9H8N2+ 2 144.0682 0.82
146.0715 C8H8N3+ 2 146.0713 1.41
158.0714 C9H8N3+ 2 158.0713 1.07
159.0792 C9H9N3+ 1 159.0791 0.9
174.0669 C3H14N2O4S+ 3 174.0669 0.14
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
51.0228 7949.4 16
53.0385 26866 55
55.0179 22381.8 46
55.0541 2177 4
56.0494 3931 8
57.0333 7693.7 15
59.0491 19773.4 40
60.0204 2849.5 5
60.0443 8375.3 17
63.0227 3155.4 6
65.0386 119219.8 246
67.0542 47658.8 98
68.0492 3226.3 6
77.0384 10712.3 22
78.0338 7736.8 16
78.0463 11136.3 23
79.0542 44186.2 91
80.0494 3691.8 7
81.0335 3658.3 7
90.0337 6431.7 13
91.0416 41494.7 85
91.0541 2122.5 4
92.0495 138186.9 285
93.0335 17503.4 36
93.0572 12872.2 26
94.0651 65759.9 136
95.0491 85551.6 176
96.0443 65835.4 136
99.0554 10806.8 22
101.0597 8253.1 17
104.0494 142249.1 294
105.0448 35288.9 73
105.0573 21878.3 45
106.0651 324418.9 671
110.0599 9560.6 19
118.0532 2270.4 4
119.0605 11139 23
120.0444 482904.3 999
122.0602 18037.7 37
131.0606 2254.6 4
132.0435 2022.2 4
132.0687 2114.5 4
133.0637 2000.4 4
137.0471 28578.4 59
143.0606 7674.6 15
144.0683 8939.4 18
146.0715 13351.5 27
158.0714 7439.7 15
159.0792 9736.9 20
174.0669 3510.9 7
//
