ACCESSION: MSBNK-LCSB-LU027704
RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 60; 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 10587
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10584
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 1434070.921875
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$SPLASH: splash10-0002-1910000000-0193ca3e7d3301188466
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.21
  79.0544 C6H7+ 1 79.0542 1.85
  91.0543 C7H7+ 1 91.0542 1.25
  93.0702 C7H9+ 1 93.0699 3.65
  103.0544 C8H7+ 1 103.0542 1.81
  105.0701 C8H9+ 1 105.0699 2
  115.0543 C9H7+ 1 115.0542 0.97
  117.07 C9H9+ 1 117.0699 0.7
  119.0604 C7H7N2+ 1 119.0604 0.54
  119.0856 C9H11+ 1 119.0855 0.69
  130.0655 C9H8N+ 1 130.0651 2.94
  130.0776 C10H10+ 1 130.0777 -1.07
  132.0808 C9H10N+ 1 132.0808 0.17
  133.1014 C10H13+ 1 133.1012 1.31
  145.1012 C11H13+ 1 145.1012 -0.05
  147.1169 C11H15+ 1 147.1168 0.29
  159.0918 C10H11N2+ 1 159.0917 0.61
  161.0713 C9H9N2O+ 1 161.0709 2.02
  179.0861 C14H11+ 1 179.0855 3.29
  208.0717 C9H10N3O3+ 2 208.0717 0.32
  222.0874 C10H12N3O3+ 2 222.0873 0.42
  223.0948 C10H13N3O3+ 2 223.0951 -1.33
  240.0976 C10H14N3O4+ 1 240.0979 -1.27
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.0699 18755.4 188
  79.0544 3888.1 39
  91.0543 11060.8 111
  93.0702 2488 25
  103.0544 2384.1 23
  105.0701 9634.3 96
  115.0543 3499.7 35
  117.07 18780.7 188
  119.0604 2674.2 26
  119.0856 17145.6 172
  130.0655 3090 31
  130.0776 2415.5 24
  132.0808 3769.2 37
  133.1014 3234.3 32
  145.1012 12221.3 122
  147.1169 99337.3 999
  159.0918 4848 48
  161.0713 4254.8 42
  179.0861 2514.8 25
  208.0717 13978.8 140
  222.0874 11225.8 112
  223.0948 3188.3 32
  240.0976 1904.4 19
//