ACCESSION: MSBNK-LCSB-LU081003
RECORD_TITLE: Cyprodinil; 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 810
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9294
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9292
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Cyprodinil
CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15N3
CH$EXACT_MASS: 225.1266
CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1
CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
CH$LINK: CAS
121552-61-2
CH$LINK: CHEBI
4045
CH$LINK: KEGG
C10914
CH$LINK: PUBCHEM
CID:86367
CH$LINK: INCHIKEY
HAORKNGNJCEJBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77885
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.671 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 53901545.34375
MS$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$SPLASH: splash10-004i-0190000000-e6a00ca4abbea66d8862
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -1.21
79.0542 C6H7+ 1 79.0542 -0.28
80.0494 C5H6N+ 1 80.0495 -0.83
81.0697 C6H9+ 1 81.0699 -1.57
82.0651 C5H8N+ 1 82.0651 -0.23
91.0542 C7H7+ 1 91.0542 0
92.0494 C6H6N+ 1 92.0495 -0.7
93.0573 C6H7N+ 1 93.0573 -0.26
94.0651 C6H8N+ 1 94.0651 -0.32
106.0651 C7H8N+ 1 106.0651 -0.11
108.0683 C6H8N2+ 1 108.0682 0.84
108.0807 C7H10N+ 1 108.0808 -0.52
109.076 C6H9N2+ 1 109.076 -0.39
116.0493 C8H6N+ 1 116.0495 -1.15
117.0573 C8H7N+ 1 117.0573 -0.19
118.0525 C7H6N2+ 1 118.0525 -0.46
118.065 C8H8N+ 1 118.0651 -0.87
119.0603 C7H7N2+ 1 119.0604 -0.48
123.0917 C7H11N2+ 1 123.0917 -0.02
131.0604 C8H7N2+ 1 131.0604 0.4
132.0681 C8H8N2+ 1 132.0682 -0.51
133.076 C8H9N2+ 1 133.076 -0.37
143.0603 C9H7N2+ 1 143.0604 -0.48
144.0807 C10H10N+ 1 144.0808 -0.58
145.076 C9H9N2+ 1 145.076 -0.44
159.0917 C10H11N2+ 1 159.0917 0.22
168.0808 C12H10N+ 1 168.0808 0.16
169.0759 C11H9N2+ 1 169.076 -0.8
183.0917 C12H11N2+ 1 183.0917 -0.09
184.0869 C11H10N3+ 1 184.0869 -0.39
185.1073 C12H13N2+ 1 185.1073 -0.3
194.0833 C13H10N2+ 1 194.0838 -2.85
197.095 C12H11N3+ 1 197.0947 1.24
198.1026 C12H12N3+ 1 198.1026 0.33
209.1074 C14H13N2+ 1 209.1073 0.27
210.1025 C13H12N3+ 1 210.1026 -0.49
211.1103 C13H13N3+ 1 211.1104 -0.6
224.1182 C14H14N3+ 1 224.1182 -0.27
226.1337 C14H16N3+ 1 226.1339 -0.69
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
67.0541 82074.3 2
79.0542 41796 1
80.0494 45644.8 1
81.0697 43962.1 1
82.0651 59298.3 1
91.0542 134949.4 4
92.0494 131056.2 4
93.0573 311380.7 10
94.0651 37413.7 1
106.0651 246087.2 7
108.0683 60758.9 1
108.0807 1005488.9 32
109.076 66867.3 2
116.0493 39651.7 1
117.0573 31509.6 1
118.0525 87162.8 2
118.065 142118.6 4
119.0603 282190.4 9
123.0917 127017.5 4
131.0604 54669.5 1
132.0681 65828.2 2
133.076 614382.8 19
143.0603 79103.1 2
144.0807 464711.4 15
145.076 84677.5 2
159.0917 180902.1 5
168.0808 76705.5 2
169.0759 31045.1 1
183.0917 49813.7 1
184.0869 198526.5 6
185.1073 344229.7 11
194.0833 54296.6 1
197.095 43708.5 1
198.1026 88530.1 2
209.1074 323035.5 10
210.1025 401129.8 12
211.1103 170608.1 5
224.1182 63817.1 2
226.1337 30920334 999
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