ACCESSION: MSBNK-LCSB-LU019605
RECORD_TITLE: Buturon; 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 196
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8604
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8601
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Buturon
CH$NAME: 1-but-3-yn-2-yl-3-(4-chlorophenyl)-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃ClN₂O
CH$EXACT_MASS: 236.0716
CH$SMILES: CC(C#C)N(C)C(=O)NC1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)
CH$LINK: CAS 3766-60-7
CH$LINK: CHEBI 82199
CH$LINK: KEGG C19074
CH$LINK: PUBCHEM CID:19587
CH$LINK: INCHIKEY BYYMILHAKOURNM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18451

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 16.576 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 237.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1888497.625
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$SPLASH: splash10-004i-9700000000-54eaf027619b1c1cf4ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.95
  53.0386 C4H5+ 1 53.0386 0.8
  55.0178 C3H3O+ 2 55.0178 -1.26
  55.0543 C4H7+ 1 55.0542 0.46
  56.0495 C3H6N+ 1 56.0495 0.33
  58.0288 C2H4NO+ 1 58.0287 0.99
  58.0652 C3H8N+ 1 58.0651 0.58
  67.0417 C4H5N+ 1 67.0417 0.24
  68.0495 C4H6N+ 1 68.0495 -0.03
  69.0335 C4H5O+ 2 69.0335 -0.2
  69.0573 C4H7N+ 1 69.0573 -0.06
  70.0652 C4H8N+ 1 70.0651 0.36
  84.0809 C5H10N+ 1 84.0808 0.99
  90.0337 C6H4N+ 1 90.0338 -1.01
  93.0574 C6H7N+ 1 93.0573 0.88
  98.9997 C5H4Cl+ 1 98.9996 0.81
  117.0575 C8H7N+ 1 117.0573 1.71
  118.0652 C8H8N+ 1 118.0651 0.38
  126.0106 C6H5ClN+ 2 126.0105 0.69
  127.0184 C6H6ClN+ 2 127.0183 0.6
  128.0262 C6H7ClN+ 2 128.0262 0.56
  129.0105 C6H6ClO+ 1 129.0102 2.29
  130.0652 C9H8N+ 1 130.0651 0.68
  139.0059 C6H4ClN2+ 2 139.0058 1.12
  140.0259 C10H4O+ 2 140.0257 1.54
  143.0728 C10H9N+ 1 143.073 -1.13
  144.0808 C10H10N+ 1 144.0808 0.49
  152.0261 C8H7ClN+ 2 152.0262 -0.25
  152.9976 C7H4ClNO+ 1 152.9976 0.22
  154.0055 C7H5ClNO+ 1 154.0054 0.74
  159.0921 C10H11N2+ 1 159.0917 2.55
  167.0373 C8H8ClN2+ 2 167.0371 1.71
  178.0418 C10H9ClN+ 1 178.0418 0.26
  193.053 C10H10ClN2+ 1 193.0527 1.57
  207.0321 C10H8ClN2O+ 1 207.032 0.7
  237.0794 C12H14ClN2O+ 1 237.0789 1.89
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  51.023 4119.8 20
  53.0386 104249.8 515
  55.0178 1948.6 9
  55.0543 24960.1 123
  56.0495 16602.7 82
  58.0288 15089.5 74
  58.0652 33144.7 163
  67.0417 2848 14
  68.0495 53444 264
  69.0335 13435.3 66
  69.0573 4908.5 24
  70.0652 2612.8 12
  84.0809 61978 306
  90.0337 5117.4 25
  93.0574 63134.6 312
  98.9997 45226.9 223
  117.0575 2770.3 13
  118.0652 20938.8 103
  126.0106 201951.9 999
  127.0184 16451.3 81
  128.0262 31896.3 157
  129.0105 4100.1 20
  130.0652 15827.5 78
  139.0059 4803.7 23
  140.0259 2215.9 10
  143.0728 1843.6 9
  144.0808 12486.3 61
  152.0261 6226 30
  152.9976 9404.5 46
  154.0055 3945.8 19
  159.0921 7746.6 38
  167.0373 10892.2 53
  178.0418 6214.2 30
  193.053 12204.9 60
  207.0321 13404.4 66
  237.0794 3074.1 15
//