ACCESSION: MSBNK-Eawag_Additional_Specs-ET310356
RECORD_TITLE: SMZ-PtO; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 16.803 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$SPLASH: splash10-004l-6900000000-b80cdc43938b9162345b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0192 C3H2N- 1 52.0193 -2.11
63.9625 O2S- 1 63.9624 0.44
65.0143 C3HN2- 1 65.0145 -3.61
65.9984 C3NO- 1 65.9985 -1.41
77.9655 NO2S- 1 77.9655 -0.63
82.0297 C4H4NO- 1 82.0298 -1.27
91.0428 C6H5N- 1 91.0427 0.19
92.0506 C6H6N- 1 92.0506 0.18
94.0299 C5H4NO- 1 94.0298 0.85
105.0332 C5H3N3- 1 105.0332 -0.75
107.0378 C6H5NO- 1 107.0377 0.86
117.0212 C5HN4- 1 117.0207 4.53
117.0456 C7H5N2- 1 117.0458 -1.78
120.0205 C5H2N3O- 1 120.0203 1.19
131.0485 C7H5N3- 1 131.0489 -2.73
132.02 C6H2N3O- 1 132.0203 -2.3
133.0283 C6H3N3O- 2 133.0282 0.68
134.035 C4H2N6- 1 134.0346 2.94
148.0395 C6H4N4O- 2 148.0391 2.69
153.9712 C4N3O2S- 1 153.9717 -2.79
155.0055 H3N4O6- 1 155.0058 -1.83
175.0254 C7H3N4O2- 2 175.0261 -4.25
176.0339 C7H4N4O2- 2 176.034 -0.2
208.0238 C7H4N4O4- 1 208.0238 -0.12
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
52.0192 1634.1 9
63.9625 46036.3 273
65.0143 3351 19
65.9984 3277.5 19
77.9655 11847.9 70
82.0297 25490.7 151
91.0428 43639.2 259
92.0506 89709.3 532
94.0299 4096.7 24
105.0332 2310 13
107.0378 56495.2 335
117.0212 1968.4 11
117.0456 8844.4 52
120.0205 3188.6 18
131.0485 2167.9 12
132.02 3540.5 21
133.0283 40893.8 242
134.035 2043.3 12
148.0395 3272.9 19
153.9712 1702.5 10
155.0055 2192.9 13
175.0254 2451.9 14
176.0339 168291.1 999
208.0238 3518.2 20
//
