ACCESSION: MSBNK-LCSB-LU019603
RECORD_TITLE: Buturon; LC-ESI-QFT; MS2; CE: 45; 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 8607
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8605
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 1910285
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$SPLASH: splash10-001r-9460000000-c7ecea1aeaa5d2eb2722
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.03
  53.0386 C4H5+ 1 53.0386 1.01
  55.0542 C4H7+ 1 55.0542 -0.16
  56.0496 C3H6N+ 1 56.0495 1.96
  57.07 C4H9+ 1 57.0699 2.04
  58.0287 C2H4NO+ 1 58.0287 -0.06
  58.0652 C3H8N+ 1 58.0651 0.58
  68.0495 C4H6N+ 1 68.0495 -0.14
  69.0335 C4H5O+ 2 69.0335 0.24
  69.0573 C4H7N+ 1 69.0573 0.61
  70.0652 C4H8N+ 1 70.0651 1.01
  72.0807 C4H10N+ 1 72.0808 -0.45
  82.0652 C5H8N+ 1 82.0651 0.94
  84.0808 C5H10N+ 1 84.0808 0.8
  93.0574 C6H7N+ 1 93.0573 0.55
  110.06 C6H8NO+ 2 110.06 -0.53
  118.0652 C8H8N+ 1 118.0651 0.77
  126.0105 C6H5ClN+ 2 126.0105 0.33
  127.0182 C6H6ClN+ 2 127.0183 -0.84
  128.0262 C6H7ClN+ 2 128.0262 0.45
  130.0652 C9H8N+ 1 130.0651 0.32
  140.0258 C10H4O+ 2 140.0257 1
  144.0808 C10H10N+ 1 144.0808 0.06
  145.0885 C10H11N+ 1 145.0886 -0.65
  152.0259 C8H7ClN+ 2 152.0262 -1.46
  152.9977 C7H4ClNO+ 1 152.9976 0.42
  153.034 C8H8ClN+ 2 153.034 0.07
  154.0055 C7H5ClNO+ 1 154.0054 0.34
  159.0917 C10H11N2+ 1 159.0917 0.35
  167.0371 C8H8ClN2+ 2 167.0371 0.52
  178.0419 C10H9ClN+ 1 178.0418 0.6
  185.0476 C8H10ClN2O+ 1 185.0476 -0.35
  193.0293 C10H8ClNO+ 1 193.0289 2.15
  193.0525 C10H10ClN2+ 1 193.0527 -0.96
  194.0605 C10H11ClN2+ 1 194.0605 -0.22
  207.0324 C10H8ClN2O+ 1 207.032 1.95
  222.0557 C11H11ClN2O+ 1 222.0554 1.14
  237.0791 C12H14ClN2O+ 1 237.0789 0.8
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  51.023 2475.5 7
  53.0386 59863.4 183
  55.0542 12240.4 37
  56.0496 12049.5 36
  57.07 1801 5
  58.0287 7660.5 23
  58.0652 36132.1 110
  68.0495 24341 74
  69.0335 23101.6 70
  69.0573 3475.1 10
  70.0652 2080.2 6
  72.0807 3093.2 9
  82.0652 3578.9 10
  84.0808 326173.6 999
  93.0574 8247.2 25
  110.06 6231.4 19
  118.0652 6258.8 19
  126.0105 61385.2 188
  127.0182 3318.1 10
  128.0262 40890.9 125
  130.0652 7889.4 24
  140.0258 2007.1 6
  144.0808 10342.3 31
  145.0885 6822.6 20
  152.0259 4034 12
  152.9977 6420.5 19
  153.034 3131.2 9
  154.0055 17701.1 54
  159.0917 12281.9 37
  167.0371 34947.8 107
  178.0419 6882.1 21
  185.0476 10952.3 33
  193.0293 3991.2 12
  193.0525 3697.4 11
  194.0605 4760.9 14
  207.0324 11639 35
  222.0557 32896.2 100
  237.0791 321658.2 985
//