ACCESSION: MSBNK-LCSB-LU019606
RECORD_TITLE: Buturon; LC-ESI-QFT; MS2; CE: 90; 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 8543
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8540
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 1615867.25
MS$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$SPLASH: splash10-004m-9500000000-8e726cdfd26b2f6d9b69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.95
53.0386 C4H5+ 1 53.0386 1.3
55.0178 C3H3O+ 2 55.0178 -1.05
55.0542 C4H7+ 1 55.0542 0.39
56.0495 C3H6N+ 1 56.0495 1.28
58.0288 C2H4NO+ 1 58.0287 0.2
58.0652 C3H8N+ 1 58.0651 1.04
68.0495 C4H6N+ 1 68.0495 0.08
69.0335 C4H5O+ 2 69.0335 -0.42
69.0573 C4H7N+ 1 69.0573 -0.06
84.0808 C5H10N+ 1 84.0808 0.62
90.0339 C6H4N+ 1 90.0338 1.36
93.0574 C6H7N+ 1 93.0573 1.12
98.9997 C5H4Cl+ 1 98.9996 0.58
117.0573 C8H7N+ 1 117.0573 0.08
118.0652 C8H8N+ 1 118.0651 0.32
126.0106 C6H5ClN+ 2 126.0105 1.06
127.0184 C6H6ClN+ 2 127.0183 0.54
128.0263 C6H7ClN+ 2 128.0262 0.8
129.0104 C6H6ClO+ 1 129.0102 1.46
130.0652 C9H8N+ 1 130.0651 0.21
139.0058 C6H4ClN2+ 2 139.0058 0.24
144.0811 C10H10N+ 1 144.0808 1.97
152.0261 C8H7ClN+ 2 152.0262 -0.45
152.9977 C7H4ClNO+ 1 152.9976 0.42
164.0258 C12H4O+ 2 164.0257 0.63
167.0371 C8H8ClN2+ 2 167.0371 0.24
178.0419 C10H9ClN+ 1 178.0418 0.77
193.053 C10H10ClN2+ 1 193.0527 1.49
207.0324 C10H8ClN2O+ 1 207.032 2.03
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
51.023 4693.6 31
53.0386 79182 527
55.0178 2646.3 17
55.0542 18179.6 121
56.0495 12412.9 82
58.0288 15436.3 102
58.0652 22568.1 150
68.0495 40201.9 267
69.0335 5419.8 36
69.0573 2687 17
84.0808 15089.9 100
90.0339 8434.9 56
93.0574 83885.1 558
98.9997 92755.8 617
117.0573 2425.3 16
118.0652 16728.9 111
126.0106 150078 999
127.0184 15236.6 101
128.0263 9478.3 63
129.0104 5711.5 38
130.0652 11524.1 76
139.0058 7369.9 49
144.0811 9154.6 60
152.0261 3342.2 22
152.9977 6814.6 45
164.0258 2469.8 16
167.0371 2227.6 14
178.0419 2038.5 13
193.053 5995.3 39
207.0324 2871.7 19
//
