ACCESSION: MSBNK-LCSB-LU046053
RECORD_TITLE: Topramezone; LC-ESI-QFT; MS2; CE: 45; 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 3180
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3179
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 510020.9685059
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$SPLASH: splash10-001l-3829000000-21997bccd85f2cb44bce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9624 O2S- 1 63.9624 -0.36
  78.9859 CH3O2S- 1 78.9859 0.31
  97.0408 C4H5N2O- 1 97.0407 1.17
  130.0662 C9H8N- 3 130.0662 -0.21
  131.0378 C8H5NO- 3 131.0377 0.93
  133.0296 C8H5O2- 4 133.0295 1.01
  147.0326 C8H5NO2- 3 147.0326 0.18
  179.0048 C8H5NO2S- 1 179.0046 0.65
  179.0174 C9H7O2S- 2 179.0172 0.89
  194.0281 C9H8NO2S- 2 194.0281 -0.1
  210.0231 C9H8NO3S- 3 210.023 0.45
  240.0778 C13H10N3O2- 5 240.0779 -0.06
  254.0577 C13H8N3O3- 3 254.0571 2.19
  254.0934 C14H12N3O2- 4 254.0935 -0.54
  256.0724 C13H10N3O3- 3 256.0728 -1.5
  282.0875 C15H12N3O3- 1 282.0884 -3.21
  318.0555 C14H12N3O4S- 2 318.0554 0.2
  332.0686 C15H14N3O4S- 1 332.0711 -7.32
  334.0504 C14H12N3O5S- 1 334.0503 0.26
  362.0822 C16H16N3O5S- 1 362.0816 1.64
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  63.9624 10336.7 145
  78.9859 14083.3 198
  97.0408 15945.3 224
  130.0662 24998.8 352
  131.0378 3028.8 42
  133.0296 3656.9 51
  147.0326 13699.6 192
  179.0048 2972.8 41
  179.0174 7874.7 110
  194.0281 53350.1 751
  210.0231 5744.5 80
  240.0778 7578.4 106
  254.0577 12279.3 172
  254.0934 3470.9 48
  256.0724 3217.9 45
  282.0875 4270.3 60
  318.0555 35344.4 497
  332.0686 1729.3 24
  334.0504 70948.3 999
  362.0822 3946.8 55
//