ACCESSION: MSBNK-Eawag_Additional_Specs-ET310204
RECORD_TITLE: SMZ-Pt; LC-ESI-QFT; MS2; CE: 60%; 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 3102
CH$NAME: SMZ-Pt
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H16N8O4S
CH$EXACT_MASS: 428.1015
CH$SMILES: CC1=CC(NS(=O)(C2=CC=C(NCC3=NC(C(NC(N)=N4)=O)=C4N=C3)C=C2)=O)=NO1
CH$IUPAC: InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)
CH$LINK: INCHIKEY
LVUVWJASQQPDSL-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:137195719
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 16.780 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 429.1088
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$SPLASH: splash10-004i-0910000000-1b0cde96f6bd1d3bf552
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0447 C4H5N2+ 1 81.0447 -0.13
91.0576 C4H11S+ 1 91.0576 -0.12
106.04 C5H4N3+ 1 106.04 0.07
108.0556 C5H6N3+ 1 108.0556 -0.23
124.0506 C5H6N3O+ 1 124.0505 0.71
134.0346 C6H4N3O+ 1 134.0349 -2.39
148.062 C6H6N5+ 2 148.0618 1.81
155.0605 C10H7N2+ 3 155.0604 0.79
170.071 C10H8N3+ 2 170.0713 -1.57
176.0567 C7H6N5O+ 2 176.0567 0.06
177.0645 C7H7N5O+ 2 177.0645 0.17
195.0673 C11H7N4+ 3 195.0665 4.1
197.0824 C11H9N4+ 3 197.0822 1
222.0773 C12H8N5+ 3 222.0774 -0.45
223.0624 C6H13N3O4S+ 4 223.0621 1.28
224.094 C12H10N5+ 3 224.0931 4.21
239.0832 C9H13N5OS+ 2 239.0835 -1.32
240.0874 C4H14N7O3S+ 3 240.0873 0.46
267.0994 C7H17N5O4S+ 4 267.0996 -0.79
270.9818 C12H3N2O4S+ 1 270.9808 3.82
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
81.0447 6645.8 83
91.0576 3144.3 39
106.04 9193.8 115
108.0556 34508.5 432
124.0506 4319.1 54
134.0346 2202.5 27
148.062 2054.4 25
155.0605 2392.8 29
170.071 10066.4 126
176.0567 79736.7 999
177.0645 11218.9 140
195.0673 12775.9 160
197.0824 4367 54
222.0773 11039.7 138
223.0624 2732.8 34
224.094 3145.7 39
239.0832 1787.4 22
240.0874 6994.7 87
267.0994 2568.9 32
270.9818 1716 21
//
