MassBank Record: EA014805



 Cyprodinil; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA014805
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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-0290000000-43ced9830abf3b0889c1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 2.21 67.0542 C5H7+ 1 67.0542 -0.25 68.0497 C4H6N+ 1 68.0495 3.3 77.0385 C6H5+ 1 77.0386 -0.73 79.0544 C6H7+ 1 79.0542 1.69 80.0495 C5H6N+ 1 80.0495 0.18 81.0701 C6H9+ 1 81.0699 3.37 84.0807 C5H10N+ 1 84.0808 -0.66 91.0543 C7H7+ 1 91.0542 1.03 92.0496 C6H6N+ 1 92.0495 1.03 93.0573 C6H7N+ 1 93.0573 -0.11 94.0649 C6H8N+ 1 94.0651 -2.72 106.0652 C7H8N+ 1 106.0651 0.8 107.0599 C6H7N2+ 1 107.0604 -4.71 108.0684 C6H8N2+ 1 108.0682 1.58 108.0808 C7H10N+ 1 108.0808 0.32 109.0759 C6H9N2+ 1 109.076 -1.05 109.0885 C7H11N+ 1 109.0886 -0.65 116.0496 C8H6N+ 1 116.0495 1.42 117.0574 C8H7N+ 1 117.0573 0.93 118.0525 C7H6N2+ 1 118.0525 -0.59 118.0654 C8H8N+ 1 118.0651 1.98 119.0604 C7H7N2+ 1 119.0604 0.04 123.092 C7H11N2+ 1 123.0917 2.4 124.076 C7H10NO+ 1 124.0757 2.9 131.0605 C8H7N2+ 1 131.0604 0.57 132.0679 C8H8N2+ 1 132.0682 -2.57 133.0761 C8H9N2+ 1 133.076 0.34 134.06 C8H8NO+ 1 134.06 -0.3 142.0658 C10H8N+ 1 142.0651 4.47 143.06 C9H7N2+ 1 143.0604 -2.76 144.0808 C10H10N+ 1 144.0808 0.17 145.076 C9H9N2+ 1 145.076 0.11 151.0871 C8H11N2O+ 1 151.0866 3.64 158.0961 C11H12N+ 1 158.0964 -1.87 159.0918 C10H11N2+ 1 159.0917 1.1 167.073 C12H9N+ 1 167.073 0.35 168.0811 C12H10N+ 1 168.0808 1.63 169.0757 C11H9N2+ 1 169.076 -1.86 171.0918 C11H11N2+ 1 171.0917 0.91 182.0842 C12H10N2+ 1 182.0838 1.76 183.0912 C12H11N2+ 1 183.0917 -2.59 184.087 C11H10N3+ 1 184.0869 0.41 185.1072 C12H13N2+ 1 185.1073 -0.4 194.0839 C13H10N2+ 1 194.0838 0.31 197.094 C12H11N3+ 1 197.0947 -3.7 198.1027 C12H12N3+ 1 198.1026 0.84 207.0913 C14H11N2+ 1 207.0917 -1.62 208.1005 C14H12N2+ 1 208.0995 4.66 209.1074 C14H13N2+ 1 209.1073 0.46 210.1025 C13H12N3+ 1 210.1026 -0.21 211.1101 C13H13N3+ 1 211.1104 -1.65 224.1182 C14H14N3+ 1 224.1182 0.03 226.1342 C14H16N3+ 1 226.1339 1.22 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 65.0387 66064.8 2 67.0542 122604.1 3 68.0497 45558.5 1 77.0385 48153.9 1 79.0544 86394 2 80.0495 87675.6 2 81.0701 87536.6 2 84.0807 60168.6 1 91.0543 287821.3 9 92.0496 274130.8 8 93.0573 611781 19 94.0649 44806.3 1 106.0652 532352 17 107.0599 42242.2 1 108.0684 146337 4 108.0808 1861382.1 59 109.0759 134510.2 4 109.0885 85807.3 2 116.0496 93451.8 3 117.0574 88200.4 2 118.0525 254834.8 8 118.0654 232262 7 119.0604 726709.6 23 123.092 188711 6 124.076 51152.4 1 131.0605 123942.6 3 132.0679 159962.4 5 133.0761 1327539.4 42 134.06 77244.3 2 142.0658 52352.3 1 143.06 188051.7 6 144.0808 786707.7 25 145.076 176281.6 5 151.0871 58840.7 1 158.0961 69421.3 2 159.0918 284263.1 9 167.073 58592.1 1 168.0811 169643.9 5 169.0757 90762.1 2 171.0918 58876 1 182.0842 47597.6 1 183.0912 128668 4 184.087 487547.5 15 185.1072 663505.6 21 194.0839 201845.9 6 197.094 92366.9 2 198.1027 220976.8 7 207.0913 66706.3 2 208.1005 84346.2 2 209.1074 899584.6 28 210.1025 749214.1 24 211.1101 210903.6 6 224.1182 178955.7 5 226.1342 31031784 999 //