ACCESSION: MSBNK-Eawag_Additional_Specs-ET310303
RECORD_TITLE: SMZ-PtO; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 3103
CH$NAME: SMZ-PtO
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H15N7O5S
CH$EXACT_MASS: 429.0855
CH$SMILES: CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(O)=N4)=O)=C4N=C3)C=C2)=O)=NO1
CH$IUPAC: InChI=1S/C17H15N7O5S/c1-9-6-13(23-29-9)24-30(27,28)12-4-2-10(3-5-12)18-7-11-8-19-15-14(20-11)16(25)22-17(26)21-15/h2-6,8,18H,7H2,1H3,(H,23,24)(H2,19,21,22,25,26)
CH$LINK: INCHIKEY
ZTEDFROSGMEYCI-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:133052790
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 16.782 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9847
MS$FOCUSED_ION: PRECURSOR_M/Z 430.0928
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$SPLASH: splash10-004j-0960000000-cfe98bc066dc34548151
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0291 C4H3N2+ 1 79.0291 0.36
87.044 C4H7O2+ 1 87.0441 -1.21
88.0757 C4H10NO+ 1 88.0757 -0.33
92.0494 C6H6N+ 1 92.0495 -0.99
93.0573 C6H7N+ 1 93.0573 0.28
97.0399 C4H5N2O+ 1 97.0396 2.27
99.0552 C4H7N2O+ 1 99.0553 -0.4
104.0495 C7H6N+ 1 104.0495 0.11
106.0399 C5H4N3+ 1 106.04 -0.5
106.0651 C7H8N+ 1 106.0651 -0.12
108.0443 C6H6NO+ 1 108.0444 -0.98
108.0555 C5H6N3+ 1 108.0556 -1.08
117.057 C8H7N+ 2 117.0573 -2.9
124.0506 C5H6N3O+ 1 124.0505 0.47
143.0605 C9H7N2+ 2 143.0604 0.8
146.0712 C8H8N3+ 2 146.0713 -0.68
147.0792 C8H9N3+ 3 147.0791 0.5
155.0602 C10H7N2+ 2 155.0604 -1.08
156.0113 C6H6NO2S+ 1 156.0114 -0.46
156.0684 C10H8N2+ 2 156.0682 1.21
159.079 C9H9N3+ 3 159.0791 -0.44
160.0869 C9H10N3+ 3 160.0869 -0.13
161.0019 C12HO+ 2 161.0022 -1.73
165.0415 H11N3O5S+ 2 165.0414 0.9
166.0489 C6H6N4O2+ 2 166.0485 2.04
168.0556 C10H6N3+ 3 168.0556 -0.35
170.0713 C10H8N3+ 3 170.0713 -0.13
171.0545 C2H11N4O3S+ 3 171.0546 -0.64
171.0674 C3H13N3O3S+ 3 171.0672 0.95
173.071 C10H9N2O+ 3 173.0709 0.4
174.0666 C3H14N2O4S+ 2 174.0669 -1.87
176.0565 C7H6N5O+ 2 176.0567 -1.06
177.0407 C7H5N4O2+ 2 177.0407 0.2
178.0486 C7H6N4O2+ 2 178.0485 0.22
180.0558 C11H6N3+ 3 180.0556 1.15
181.0352 C6H5N4O3+ 1 181.0356 -2.29
182.0715 C11H8N3+ 3 182.0713 1.1
186.0657 C10H8N3O+ 3 186.0662 -2.57
187.0616 C9H7N4O+ 3 187.0614 0.99
188.0815 C2H14N5O3S+ 2 188.0812 1.53
189.0902 C10H11N3O+ 2 189.0897 2.86
192.0512 C7H6N5O2+ 1 192.0516 -2.22
195.0513 C7H7N4O3+ 1 195.0513 0.17
196.0494 C3H10N5O3S+ 2 196.0499 -2.44
197.0822 C11H9N4+ 3 197.0822 0.07
198.0663 C11H8N3O+ 3 198.0662 0.35
201.0664 C5H15NO5S+ 2 201.0665 -0.74
202.0479 CH10N6O4S+ 3 202.0479 0.14
208.0477 C9H8N2O4+ 1 208.0479 -1
209.0672 C8H9N4O3+ 2 209.0669 1.35
213.0772 C11H9N4O+ 3 213.0771 0.58
214.0612 C5H14N2O5S+ 3 214.0618 -2.61
215.0564 C10H7N4O2+ 3 215.0564 0.15
215.092 C3H15N6O3S+ 4 215.0921 -0.41
216.0772 C5H16N2O5S+ 4 216.0774 -1.28
222.0775 C12H8N5+ 3 222.0774 0.51
223.0613 C12H7N4O+ 3 223.0614 -0.82
224.0456 C6H12N2O5S+ 3 224.0461 -2.63
224.0679 C11H12O5+ 3 224.0679 -0.01
224.09 CH16N6O5S+ 3 224.0897 1.24
225.077 C6H15N3O4S+ 3 225.0778 -3.24
226.061 C6H14N2O5S+ 3 226.0618 -3.59
227.0564 C11H7N4O2+ 3 227.0564 0.3
239.0563 C6H13N3O5S+ 3 239.057 -3.1
240.0641 C12H8N4O2+ 3 240.0642 -0.2
240.0883 C4H14N7O3S+ 4 240.0873 4.21
241.072 C12H9N4O2+ 3 241.072 -0.19
242.0561 C12H8N3O3+ 2 242.056 0.35
243.0878 C4H15N6O4S+ 3 243.087 3.46
250.0727 C7H14N4O4S+ 4 250.073 -1.16
251.0564 C13H7N4O2+ 3 251.0564 0.18
252.0637 C5H12N6O4S+ 4 252.0635 0.84
253.0589 C4H11N7O4S+ 3 253.0588 0.43
254.0636 C15H12NOS+ 3 254.0634 0.92
256.0826 C4H14N7O4S+ 3 256.0822 1.18
267.0746 C5H13N7O4S+ 3 267.0744 0.83
268.0829 C13H10N5O2+ 3 268.0829 -0.17
269.0668 C13H9N4O3+ 3 269.0669 -0.31
269.0908 C13H11N5O2+ 3 269.0907 0.35
270.1003 C15H14N2O3+ 1 270.0999 1.65
284.0777 C13H10N5O3+ 2 284.0778 -0.44
300.0738 C13H10N5O4+ 2 300.0727 3.49
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
79.0291 5285 4
87.044 4673.7 4
88.0757 11577.6 10
92.0494 11594.6 10
93.0573 17481.5 16
97.0399 4060.6 3
99.0552 22176.2 20
104.0495 17964.3 16
106.0399 65765 62
106.0651 264022 249
108.0443 254550.6 240
108.0555 126550.4 119
117.057 3465.4 3
124.0506 27974.4 26
143.0605 18978.8 17
146.0712 17772.1 16
147.0792 12807.3 12
155.0602 30601.1 28
156.0113 31852.4 30
156.0684 2953.5 2
159.079 29666.6 27
160.0869 4067.5 3
161.0019 10417.9 9
165.0415 4094.2 3
166.0489 18388.8 17
168.0556 13625 12
170.0713 132078.5 124
171.0545 22804.7 21
171.0674 30885.4 29
173.071 19989.3 18
174.0666 15887.8 14
176.0565 11127.3 10
177.0407 1059118.2 999
178.0486 365834.3 345
180.0558 26934 25
181.0352 2682.1 2
182.0715 12814.7 12
186.0657 11890.5 11
187.0616 13369.6 12
188.0815 11319.9 10
189.0902 5417 5
192.0512 3179 2
195.0513 844674.1 796
196.0494 17579.6 16
197.0822 246742.9 232
198.0663 41683 39
201.0664 2380.4 2
202.0479 17571.3 16
208.0477 22163.8 20
209.0672 71904.1 67
213.0772 30661.5 28
214.0612 25092.9 23
215.0564 4429.9 4
215.092 4628.9 4
216.0772 9732 9
222.0775 5409.9 5
223.0613 98533.7 92
224.0456 10525 9
224.0679 3326.8 3
224.09 2633.7 2
225.077 194312.4 183
226.061 10739.1 10
227.0564 44550.2 42
239.0563 19966.1 18
240.0641 4944.4 4
240.0883 9465.3 8
241.072 675590.6 637
242.0561 50614.2 47
243.0878 3632.2 3
250.0727 13037 12
251.0564 81386 76
252.0637 4443 4
253.0589 15262.5 14
254.0636 10739.1 10
256.0826 9181.5 8
267.0746 61284.5 57
268.0829 614415.1 579
269.0668 11349.1 10
269.0908 112056.7 105
270.1003 2459.5 2
284.0777 591327.4 557
300.0738 4269.1 4
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