ACCESSION: MSBNK-Eawag_Additional_Specs-ET310355
RECORD_TITLE: SMZ-PtO; 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 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 NEGATIVE
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 16.803 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 91.0036
MS$FOCUSED_ION: PRECURSOR_M/Z 428.0783
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$SPLASH: splash10-004i-3900000000-f592bb787b47285b08db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.26
65.0145 C3HN2- 1 65.0145 -0.45
65.9984 C3NO- 1 65.9985 -1.64
77.0146 C4HN2- 1 77.0145 0.95
77.9656 NO2S- 1 77.9655 1.32
82.0299 C4H4NO- 1 82.0298 0.5
91.0428 C6H5N- 1 91.0427 0.35
92.0506 C6H6N- 1 92.0506 0.51
96.0328 C4H4N2O- 1 96.0329 -0.77
105.0332 C5H3N3- 1 105.0332 -0.46
107.0377 C6H5NO- 1 107.0377 0.36
111.0069 C3HN3O2- 1 111.0074 -4.61
117.0457 C7H5N2- 1 117.0458 -1.06
119.0614 C7H7N2- 1 119.0615 -0.31
120.0202 C5H2N3O- 1 120.0203 -0.84
131.0488 C7H5N3- 1 131.0489 -0.4
132.0203 C6H2N3O- 1 132.0203 -0.45
132.044 C6H4N4- 1 132.0441 -1.42
133.0283 C6H3N3O- 2 133.0282 0.91
134.036 C6H4N3O- 2 134.036 0.21
144.0562 H10N5O2S- 2 144.0561 0.62
145.0642 C8H7N3- 2 145.0645 -2.08
146.0721 C8H8N3- 2 146.0724 -1.61
148.0386 C6H4N4O- 1 148.0391 -2.77
155.0046 C6H5NO2S- 1 155.0046 -0.15
156.0126 C6H6NO2S- 1 156.0125 0.94
161.0717 C9H9N2O- 2 161.072 -1.98
163.0265 H9N3O5S- 2 163.0268 -1.92
175.026 C7H3N4O2- 2 175.0261 -0.77
176.0339 C7H4N4O2- 2 176.034 -0.28
177.0412 C7H5N4O2- 2 177.0418 -3.34
187.0744 C2H13N5O3S- 3 187.0745 -0.42
195.0686 C5H13N3O3S- 2 195.0683 1.64
208.024 C7H4N4O4- 1 208.0238 0.76
224.0716 C6H14N3O4S- 3 224.0711 2.54
267.0775 C13H9N5O2- 2 267.0762 4.81
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
63.9625 49791.9 94
65.0145 2460.3 4
65.9984 3374.9 6
77.0146 3000.4 5
77.9656 8865.7 16
82.0299 32259.5 60
91.0428 35008.6 66
92.0506 134648.5 254
96.0328 10487.8 19
105.0332 10798.2 20
107.0377 102811.1 194
111.0069 1999.7 3
117.0457 10646.1 20
119.0614 2121.6 4
120.0202 8528.5 16
131.0488 7569.5 14
132.0203 3781.9 7
132.044 4664.6 8
133.0283 55234.8 104
134.036 3645.4 6
144.0562 2514.4 4
145.0642 7551 14
146.0721 2806 5
148.0386 2615.6 4
155.0046 8354.5 15
156.0126 11543.4 21
161.0717 1883.1 3
163.0265 2799.9 5
175.026 4429.4 8
176.0339 528444.6 999
177.0412 4513.5 8
187.0744 2215.8 4
195.0686 2657.1 5
208.024 17641.1 33
224.0716 2085.2 3
267.0775 2279 4
//
