ACCESSION: MSBNK-LCSB-LU046055
RECORD_TITLE: Topramezone; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 460
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3195
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3193
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Topramezone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₇N₃O₅S
CH$EXACT_MASS: 363.0889
CH$SMILES: CN1N=CC(C(=O)C2=C(C)C(C3=NOCC3)=C(C=C2)S(C)(=O)=O)=C1O
CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3
CH$LINK: CAS 210631-68-8
CH$LINK: INCHIKEY IYMLUHWAJFXAQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11388586

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.785 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 200.0387
MS$FOCUSED_ION: PRECURSOR_M/Z 362.0816
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 475593.1286621
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 2.99.2

PK$SPLASH: splash10-02ea-9600000000-93d52dfd6270a454e964
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.48
  65.9985 C3NO- 1 65.9985 0.17
  78.986 CH3O2S- 1 78.9859 0.7
  82.0173 C3H2N2O- 1 82.0173 0.76
  97.0408 C4H5N2O- 1 97.0407 0.77
  115.0553 C9H7- 2 115.0553 0.18
  116.0506 C8H6N- 3 116.0506 0.57
  130.0661 C9H8N- 3 130.0662 -0.56
  131.0377 C8H5NO- 3 131.0377 0.58
  147.0328 C8H5NO2- 3 147.0326 1.84
  158.0611 C10H8NO- 3 158.0611 -0.19
  168.0456 C11H6NO- 3 168.0455 0.44
  179.0048 C8H5NO2S- 1 179.0046 1
  179.0172 C9H7O2S- 2 179.0172 -0.3
  181.0405 C11H5N2O- 3 181.0407 -1.38
  194.0282 C9H8NO2S- 2 194.0281 0.37
  238.0619 C13H8N3O2- 4 238.0622 -1.16
  254.0568 C13H8N3O3- 3 254.0571 -1.23
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.9624 23440.6 830
  65.9985 6168.3 218
  78.986 28205.6 999
  82.0173 4628.8 163
  97.0408 23779.5 842
  115.0553 6912.4 244
  116.0506 8347.8 295
  130.0661 14042.6 497
  131.0377 7349.5 260
  147.0328 3760.5 133
  158.0611 3651.8 129
  168.0456 2905.5 102
  179.0048 2214.7 78
  179.0172 8197.7 290
  181.0405 3879 137
  194.0282 2779.1 98
  238.0619 3387.3 119
  254.0568 3034.5 107
//