MassBank Record: ET310457



 SMZ-AcOH; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: ET310457
RECORD_TITLE: SMZ-AcOH; LC-ESI-QFT; MS2; CE: 120%; 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
PUBLICATION: 
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$FORMULA: C12O5H13N3S1 CH$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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) AC$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 16.866 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 310.0503 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$SPLASH: splash10-03di-9300000000-59ffbc6e4c2e821f2c2f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.9705 NOS- 1 61.9706 -2.25 63.9625 O2S- 1 63.9624 0.5 77.9656 NO2S- 1 77.9655 0.74 78.9732 HNO2S- 1 78.9733 -1.53 79.9572 O3S- 1 79.9574 -2.05 92.0507 C6H6N- 1 92.0506 1.59 93.0346 C6H5O- 1 93.0346 0.16 104.0504 C7H6N- 1 104.0506 -1.84 120.0454 C7H6NO- 1 120.0455 -0.63 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 61.9705 3946.9 89 63.9625 43938.2 999 77.9656 1621.6 36 78.9732 3993 90 79.9572 1656.3 37 92.0507 1774.7 40 93.0346 6311.3 143 104.0504 2126.8 48 120.0454 19727.5 448 //