ACCESSION: MSBNK-LCSB-LU038652
RECORD_TITLE: Florasulam; LC-ESI-QFT; MS2; CE: 30; 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 386
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3579
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3576
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Florasulam
CH$NAME: N-(2,6-difluorophenyl)-8-fluoro-5-methoxy-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₈F₃N₅O₃S
CH$EXACT_MASS: 359.0300
CH$SMILES: COC1=NC=C(F)C2=NC(=NN12)S(=O)(=O)NC1=C(F)C=CC=C1F
CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3
CH$LINK: CAS 145701-23-1
CH$LINK: CHEBI 82009
CH$LINK: KEGG C18850
CH$LINK: PUBCHEM CID:11700495
CH$LINK: INCHIKEY QZXATCCPQKOEIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9875220

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 13.928 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 358.0229
MS$FOCUSED_ION: PRECURSOR_M/Z 358.0227
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9290609.472656
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$SPLASH: splash10-014i-0900000000-cc6e98174ae2f1ade3b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0301 C2H3N2- 1 55.0302 -1.17
  66.0096 C2N3- 1 66.0098 -2.51
  83.0051 C3FN2- 3 83.0051 -0.02
  90.0098 C4N3- 3 90.0098 0.04
  104.0128 C4N4- 4 104.0128 -0.35
  104.0254 C5H2N3- 3 104.0254 -0.38
  111.0001 C4FN2O- 3 111 0.6
  140.0267 C10H4O- 6 140.0268 -0.54
  152.014 C5HFN4O- 8 152.014 0.34
  167.0374 C6H4FN4O- 7 167.0375 -0.38
  231.0359 C10H3F2N5- 7 231.0362 -1.4
  279.0367 C11H4F3N5O- 3 279.0373 -2.33
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0301 29283.7 3
  66.0096 30195.6 4
  83.0051 25031.4 3
  90.0098 10987.7 1
  104.0128 13136.7 1
  104.0254 14880.8 1
  111.0001 12999.7 1
  140.0267 18724.5 2
  152.014 132034.8 17
  167.0374 7520859.5 999
  231.0359 12847.6 1
  279.0367 11379.8 1
//