ACCESSION: MSBNK-LCSB-LU003306
RECORD_TITLE: Isoproturon; 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 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 8581
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8579
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.558 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 27827314.5
MS$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$SPLASH: splash10-00di-9000000000-995e2448e9dcf7241296
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.95
53.0386 C4H5+ 1 53.0386 0.58
56.0131 C2H2NO+ 1 56.0131 0.18
65.0385 C5H5+ 1 65.0386 -0.96
72.0443 C3H6NO+ 1 72.0444 -0.66
79.0542 C6H7+ 1 79.0542 -0.59
91.0542 C7H7+ 1 91.0542 0.1
92.0495 C6H6N+ 1 92.0495 0.48
93.0698 C7H9+ 1 93.0699 -0.76
94.0651 C6H8N+ 1 94.0651 -0.22
95.0492 C6H7O+ 1 95.0491 0.26
103.0542 C8H7+ 1 103.0542 -0.38
104.0621 C8H8+ 1 104.0621 0.1
105.0446 C6H5N2+ 1 105.0447 -0.97
105.0699 C8H9+ 1 105.0699 0.65
106.0651 C7H8N+ 1 106.0651 -0.16
107.0855 C8H11+ 1 107.0855 -0.01
109.0649 C7H9O+ 1 109.0648 0.63
115.0542 C9H7+ 1 115.0542 -0.48
117.0699 C9H9+ 1 117.0699 0.06
118.0651 C8H8N+ 1 118.0651 -0.34
119.073 C8H9N+ 1 119.073 0.4
120.0443 C7H6NO+ 1 120.0444 -0.83
132.0807 C9H10N+ 1 132.0808 -0.75
134.0964 C9H12N+ 1 134.0964 -0.01
147.0917 C9H11N2+ 1 147.0917 0.13
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0022 25093.1 2
53.0386 20594.3 2
56.0131 200074.8 20
65.0385 34127.3 3
72.0443 9932428 999
79.0542 56380.6 5
91.0542 448730.5 45
92.0495 95313.9 9
93.0698 37580.8 3
94.0651 29764.4 2
95.0492 69251.2 6
103.0542 21809.5 2
104.0621 20509.7 2
105.0446 28605.5 2
105.0699 43424.6 4
106.0651 37027.9 3
107.0855 167225.7 16
109.0649 23862 2
115.0542 38865.8 3
117.0699 76984.3 7
118.0651 60898.4 6
119.073 172981.1 17
120.0443 35056 3
132.0807 22475 2
134.0964 196252.5 19
147.0917 16940.9 1
//
