MassBank Record: EA014814



 Cyprodinil; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA014814
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 148

CH$NAME: Cyprodinil CH$NAME: (4-cyclopropyl-6-methyl-pyrimidin-2-yl)-phenyl-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H15N3 CH$EXACT_MASS: 225.1260 CH$SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1 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$LINK: KEGG C10914 CH$LINK: PUBCHEM CID:86367 CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 77885
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 226.1338 MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-0490000000-660d822f8bfc799c77f3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 0.04 79.0543 C6H7+ 1 79.0542 0.67 80.0494 C5H6N+ 1 80.0495 -0.57 91.0541 C7H7+ 1 91.0542 -1.06 92.0495 C6H6N+ 1 92.0495 0.59 93.0573 C6H7N+ 1 93.0573 -0.11 94.0651 C6H8N+ 1 94.0651 0.15 106.0651 C7H8N+ 1 106.0651 -0.15 107.0604 C6H7N2+ 1 107.0604 0.24 108.0682 C6H8N2+ 1 108.0682 0.1 108.0808 C7H10N+ 1 108.0808 -0.05 109.076 C6H9N2+ 1 109.076 -0.13 116.0494 C8H6N+ 1 116.0495 -0.31 117.0573 C8H7N+ 1 117.0573 -0.35 118.0525 C7H6N2+ 1 118.0525 -0.25 118.0651 C8H8N+ 1 118.0651 -0.3 119.0603 C7H7N2+ 1 119.0604 -0.21 123.0916 C7H11N2+ 1 123.0917 -0.36 131.0603 C8H7N2+ 1 131.0604 -0.87 132.0682 C8H8N2+ 1 132.0682 -0.22 133.076 C8H9N2+ 1 133.076 -0.11 142.0654 C10H8N+ 1 142.0651 1.65 143.0603 C9H7N2+ 1 143.0604 -0.38 144.0808 C10H10N+ 1 144.0808 0.03 145.0759 C9H9N2+ 1 145.076 -0.65 158.0964 C11H12N+ 1 158.0964 -0.48 159.0917 C10H11N2+ 1 159.0917 -0.09 167.0728 C12H9N+ 1 167.073 -0.96 168.0807 C12H10N+ 1 168.0808 -0.21 169.0762 C11H9N2+ 1 169.076 0.8 170.0838 C11H10N2+ 1 170.0838 -0.47 171.0918 C11H11N2+ 1 171.0917 0.85 182.0965 C13H12N+ 1 182.0964 0.52 183.0916 C12H11N2+ 1 183.0917 -0.52 184.0869 C11H10N3+ 1 184.0869 -0.18 185.1073 C12H13N2+ 1 185.1073 -0.3 192.0809 C14H10N+ 1 192.0808 0.65 194.0837 C13H10N2+ 1 194.0838 -0.57 196.0867 C12H10N3+ 1 196.0869 -1.24 197.0948 C12H11N3+ 1 197.0947 0.11 198.1025 C12H12N3+ 1 198.1026 -0.17 199.1232 C13H15N2+ 1 199.123 1.28 208.099 C14H12N2+ 1 208.0995 -2.5 209.1072 C14H13N2+ 1 209.1073 -0.41 210.1025 C13H12N3+ 1 210.1026 -0.4 211.1103 C13H13N3+ 1 211.1104 -0.37 224.118 C14H14N3+ 1 224.1182 -0.87 226.1339 C14H16N3+ 1 226.1339 -0.06 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 77.0386 19266.3 2 79.0543 23333.1 2 80.0494 24739.8 2 91.0541 48871.3 5 92.0495 52907.3 5 93.0573 164731.8 17 94.0651 26421.8 2 106.0651 190627.6 20 107.0604 25320.8 2 108.0682 50886.8 5 108.0808 598584.5 63 109.076 115651.9 12 116.0494 68961.1 7 117.0573 29551 3 118.0525 53657.9 5 118.0651 204520.6 21 119.0603 331676.7 35 123.0916 181419.5 19 131.0603 37566.5 3 132.0682 70556.2 7 133.076 760715 80 142.0654 19999.3 2 143.0603 45933.8 4 144.0808 736980 78 145.0759 74905.3 7 158.0964 39286.5 4 159.0917 305043.8 32 167.0728 17778 1 168.0807 131055.7 13 169.0762 52786.2 5 170.0838 18089.5 1 171.0918 28014.9 2 182.0965 48340.8 5 183.0916 80623 8 184.0869 244909.4 26 185.1073 810731.7 86 192.0809 25404.9 2 194.0837 55042.8 5 196.0867 55760.1 5 197.0948 103580.6 11 198.1025 193646.9 20 199.1232 34106.4 3 208.099 24722.5 2 209.1072 547476.6 58 210.1025 1039451.9 110 211.1103 441531.6 46 224.118 73360.9 7 226.1339 9399839 999 //