ACCESSION: MSBNK-LCSB-LU019604
RECORD_TITLE: Buturon; 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 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 8573
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8571
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 1847665.25
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$SPLASH: splash10-0059-9710000000-83e4d197dfc5c4621356
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.17
  53.0386 C4H5+ 1 53.0386 0.08
  55.0542 C4H7+ 1 55.0542 -0.3
  56.0495 C3H6N+ 1 56.0495 -0.01
  57.07 C4H9+ 1 57.0699 1.78
  58.0287 C2H4NO+ 1 58.0287 -0.33
  58.0651 C3H8N+ 1 58.0651 -0.21
  67.0415 C4H5N+ 1 67.0417 -1.58
  68.0494 C4H6N+ 1 68.0495 -0.7
  69.0334 C4H5O+ 2 69.0335 -0.64
  69.0572 C4H7N+ 1 69.0573 -1.27
  70.065 C4H8N+ 1 70.0651 -1.28
  72.0806 C4H10N+ 1 72.0808 -2.03
  82.0652 C5H8N+ 1 82.0651 0.57
  84.0808 C5H10N+ 1 84.0808 0.08
  90.0338 C6H4N+ 1 90.0338 -0.25
  93.0573 C6H7N+ 1 93.0573 -0.11
  98.9996 C5H4Cl+ 1 98.9996 0.04
  118.0651 C8H8N+ 1 118.0651 -0.46
  126.0105 C6H5ClN+ 2 126.0105 -0.03
  127.0184 C6H6ClN+ 2 127.0183 0.6
  128.0261 C6H7ClN+ 2 128.0262 -0.51
  130.0652 C9H8N+ 1 130.0651 0.21
  139.0058 C6H4ClN2+ 2 139.0058 0.35
  143.0731 C10H9N+ 1 143.073 1.32
  144.0808 C10H10N+ 1 144.0808 0.17
  145.0887 C10H11N+ 1 145.0886 0.61
  152.0262 C8H7ClN+ 2 152.0262 0.35
  152.9976 C7H4ClNO+ 1 152.9976 -0.28
  153.0339 C8H8ClN+ 2 153.034 -0.43
  154.0053 C7H5ClNO+ 1 154.0054 -0.85
  159.0917 C10H11N2+ 1 159.0917 0.06
  164.0254 C12H4O+ 2 164.0257 -1.79
  167.037 C8H8ClN2+ 2 167.0371 -0.3
  178.0417 C10H9ClN+ 1 178.0418 -0.34
  185.0477 C8H10ClN2O+ 1 185.0476 0.56
  193.0292 C10H8ClNO+ 1 193.0289 1.6
  193.053 C10H10ClN2+ 1 193.0527 1.41
  194.0613 C10H11ClN2+ 1 194.0605 3.87
  207.0321 C10H8ClN2O+ 1 207.032 0.63
  222.0555 C11H11ClN2O+ 1 222.0554 0.17
  237.0789 C12H14ClN2O+ 1 237.0789 -0.17
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  51.0229 2356.2 12
  53.0386 96758.2 520
  55.0542 26550.2 142
  56.0495 15307.8 82
  57.07 2596.1 13
  58.0287 11764.1 63
  58.0651 37207.5 200
  67.0415 1658.5 8
  68.0494 46196.5 248
  69.0334 24004 129
  69.0572 3005.3 16
  70.065 3421.8 18
  72.0806 3866.8 20
  82.0652 4614.5 24
  84.0808 185761.6 999
  90.0338 2127.5 11
  93.0573 33808.3 181
  98.9996 10012 53
  118.0651 16564.5 89
  126.0105 178201.1 958
  127.0184 12538.5 67
  128.0261 53811.7 289
  130.0652 12537.9 67
  139.0058 2755.5 14
  143.0731 4531.7 24
  144.0808 12154.2 65
  145.0887 4745.4 25
  152.0262 7092.1 38
  152.9976 15616 83
  153.0339 4904.5 26
  154.0053 17688 95
  159.0917 22160.1 119
  164.0254 2030.4 10
  167.037 33392.6 179
  178.0417 7375.8 39
  185.0477 4646.9 24
  193.0292 3176.4 17
  193.053 8941.6 48
  194.0613 3059.2 16
  207.0321 17539.8 94
  222.0555 13320.3 71
  237.0789 57034.9 306
//