ACCESSION: MSBNK-LCSB-LU003305
RECORD_TITLE: Isoproturon; 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 33
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8616
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8615
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Isoproturon
CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H18N2O
CH$EXACT_MASS: 206.1419
CH$SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1
CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
CH$LINK: CAS
34123-59-6
CH$LINK: CHEBI
6049
CH$LINK: KEGG
C11005
CH$LINK: PUBCHEM
CID:36679
CH$LINK: INCHIKEY
PUIYMUZLKQOUOZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
33695
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.558 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26263938.75
MS$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$SPLASH: splash10-00di-9000000000-5b25dba11fa7af46e6bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.66
56.0131 C2H2NO+ 1 56.0131 0.66
72.0444 C3H6NO+ 1 72.0444 -0.45
79.0542 C6H7+ 1 79.0542 -0.01
91.0543 C7H7+ 1 91.0542 0.69
92.0495 C6H6N+ 1 92.0495 0.07
93.0698 C7H9+ 1 93.0699 -0.35
94.0652 C6H8N+ 1 94.0651 0.76
95.0491 C6H7O+ 1 95.0491 -0.46
103.0541 C8H7+ 1 103.0542 -1.12
105.0449 C6H5N2+ 1 105.0447 1.57
105.07 C8H9+ 1 105.0699 0.72
106.0652 C7H8N+ 1 106.0651 0.34
107.0855 C8H11+ 1 107.0855 -0.01
109.0649 C7H9O+ 1 109.0648 0.91
115.0542 C9H7+ 1 115.0542 -0.55
117.0699 C9H9+ 1 117.0699 0.12
118.0652 C8H8N+ 1 118.0651 0.82
119.073 C8H9N+ 1 119.073 0.53
120.0444 C7H6NO+ 1 120.0444 0.44
132.0809 C9H10N+ 1 132.0808 1.1
134.0965 C9H12N+ 1 134.0964 0.21
137.0962 C9H13O+ 1 137.0961 1.09
147.0918 C9H11N2+ 1 147.0917 0.96
162.0914 C10H12NO+ 1 162.0913 0.24
165.1026 C9H13N2O+ 1 165.1022 1.98
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0022 19353.6 1
56.0131 107383.4 9
72.0444 11122713 999
79.0542 29696.2 2
91.0543 282182.4 25
92.0495 84404.1 7
93.0698 39899.8 3
94.0652 20508.4 1
95.0491 39377.9 3
103.0541 13820.5 1
105.0449 13715.3 1
105.07 25237.3 2
106.0652 29977.3 2
107.0855 169464.3 15
109.0649 11548.7 1
115.0542 25274 2
117.0699 75637.6 6
118.0652 16958.7 1
119.073 145653.1 13
120.0444 59941.3 5
132.0809 16932 1
134.0965 462876.5 41
137.0962 15931.3 1
147.0918 30432.9 2
162.0914 15757.8 1
165.1026 15729.5 1
//
