ACCESSION: MSBNK-LCSB-LU027705
RECORD_TITLE: Butralin; 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 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 10568
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10564
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 1023146.1875
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$SPLASH: splash10-05mn-3900000000-082f3d40935a909326d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 1.61
  79.0542 C6H7+ 1 79.0542 -0.37
  91.0543 C7H7+ 1 91.0542 0.5
  93.0574 C6H7N+ 1 93.0573 1.05
  105.0701 C8H9+ 1 105.0699 2.22
  115.0544 C9H7+ 1 115.0542 1.23
  117.07 C9H9+ 1 117.0699 0.76
  119.0607 C7H7N2+ 1 119.0604 2.34
  119.0856 C9H11+ 1 119.0855 0.43
  130.0653 C9H8N+ 1 130.0651 1.41
  132.0811 C9H10N+ 1 132.0808 2.25
  147.1169 C11H15+ 1 147.1168 0.71
  208.0723 C9H10N3O3+ 2 208.0717 2.89
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.07 7487.9 308
  79.0542 3017.4 124
  91.0543 12519.8 515
  93.0574 2160 88
  105.0701 10378.8 427
  115.0544 2810.4 115
  117.07 10758.8 443
  119.0607 2112.8 87
  119.0856 9157.9 377
  130.0653 2222.2 91
  132.0811 4016.3 165
  147.1169 24259.9 999
  208.0723 5526.3 227
//