ACCESSION: MSBNK-LCSB-LU027706
RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 90; 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 277
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 10538
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10536
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Butralin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₁N₃O₄
CH$EXACT_MASS: 295.1532
CH$SMILES: CCC(C)NC1=C(C=C(C=C1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O
CH$IUPAC: InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3
CH$LINK: CAS 33629-47-9
CH$LINK: CHEBI 81847
CH$LINK: KEGG C18582
CH$LINK: PUBCHEM CID:36565
CH$LINK: INCHIKEY SPNQRCTZKIBOAX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33600

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 20.167 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1605
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 887867.34375
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$SPLASH: splash10-014l-4900000000-1527a47b65c78c8462c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.34
  79.0543 C6H7+ 1 79.0542 0.98
  91.0543 C7H7+ 1 91.0542 0.92
  93.0575 C6H7N+ 1 93.0573 2.04
  93.07 C7H9+ 1 93.0699 0.94
  103.0542 C8H7+ 1 103.0542 -0.26
  105.0699 C8H9+ 1 105.0699 0.62
  115.0545 C9H7+ 1 115.0542 1.96
  117.07 C9H9+ 1 117.0699 1.02
  119.0856 C9H11+ 1 119.0855 0.75
  130.0652 C9H8N+ 1 130.0651 0.36
  130.0775 C10H10+ 1 130.0777 -1.43
  132.0808 C9H10N+ 1 132.0808 0.17
  145.1014 C11H13+ 1 145.1012 1.63
  147.1169 C11H15+ 1 147.1168 0.5
  179.0864 C14H11+ 1 179.0855 4.74
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0699 5935.6 237
  79.0543 6462.4 258
  91.0543 24988.5 999
  93.0575 1932.2 77
  93.07 2304.3 92
  103.0542 6222.7 248
  105.0699 11671.2 466
  115.0545 8116.1 324
  117.07 22184.8 886
  119.0856 10856.7 434
  130.0652 2286.7 91
  130.0775 2091.4 83
  132.0808 12372.7 494
  145.1014 2125.1 84
  147.1169 9179.2 366
  179.0864 1991.3 79
//