ACCESSION: MSBNK-Eawag-EA014811
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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
CH$LINK: COMPTOX
DTXSID1032359
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-004i-0290000000-b6d9ca82e7d5916c4497
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 1.59
67.0543 C5H7+ 1 67.0542 0.94
68.0496 C4H6N+ 1 68.0495 1.24
77.0386 C6H5+ 1 77.0386 -0.09
79.0543 C6H7+ 1 79.0542 0.67
80.0495 C5H6N+ 1 80.0495 0.55
81.0699 C6H9+ 1 81.0699 0.29
82.0653 C5H8N+ 1 82.0651 1.64
84.0807 C5H10N+ 1 84.0808 -1.38
91.0543 C7H7+ 1 91.0542 0.7
92.0496 C6H6N+ 1 92.0495 1.13
92.0624 C7H8+ 1 92.0621 3.46
93.0574 C6H7N+ 1 93.0573 0.75
94.0647 C6H8N+ 1 94.0651 -4.42
104.0495 C7H6N+ 1 104.0495 0.62
106.0652 C7H8N+ 1 106.0651 0.51
107.0605 C6H7N2+ 1 107.0604 0.98
107.0733 C7H9N+ 1 107.073 3.54
108.0682 C6H8N2+ 1 108.0682 0.28
108.0809 C7H10N+ 1 108.0808 0.78
109.0761 C6H9N2+ 1 109.076 0.32
109.0886 C7H11N+ 1 109.0886 -0.28
116.0496 C8H6N+ 1 116.0495 1.42
117.0572 C8H7N+ 1 117.0573 -0.6
118.0525 C7H6N2+ 1 118.0525 -0.5
118.0652 C8H8N+ 1 118.0651 0.97
119.0605 C7H7N2+ 1 119.0604 0.72
123.0917 C7H11N2+ 1 123.0917 -0.04
124.076 C7H10NO+ 1 124.0757 2.82
131.0605 C8H7N2+ 1 131.0604 0.8
132.0684 C8H8N2+ 1 132.0682 1.37
133.0761 C8H9N2+ 1 133.076 0.64
134.0603 C8H8NO+ 1 134.06 1.86
142.0655 C10H8N+ 1 142.0651 2.63
143.0605 C9H7N2+ 1 143.0604 1.16
144.0809 C10H10N+ 1 144.0808 0.58
145.0761 C9H9N2+ 1 145.076 0.52
151.0869 C8H11N2O+ 1 151.0866 1.79
158.0967 C11H12N+ 1 158.0964 2.05
159.0918 C10H11N2+ 1 159.0917 0.79
167.0734 C12H9N+ 1 167.073 2.75
168.0679 C11H8N2+ 1 168.0682 -1.78
168.0809 C12H10N+ 1 168.0808 0.92
169.0761 C11H9N2+ 1 169.076 0.21
171.091 C11H11N2+ 1 171.0917 -3.71
181.0761 C12H9N2+ 1 181.076 0.31
182.0969 C13H12N+ 1 182.0964 2.6
183.0801 C13H11O+ 1 183.0804 -1.92
183.0916 C12H11N2+ 1 183.0917 -0.24
184.0871 C11H10N3+ 1 184.0869 1.01
185.1075 C12H13N2+ 1 185.1073 1.16
193.0757 C13H9N2+ 1 193.076 -1.58
194.0838 C13H10N2+ 1 194.0838 -0.36
197.0948 C12H11N3+ 1 197.0947 0.46
198.1032 C12H12N3+ 1 198.1026 3.11
199.1104 C12H13N3+ 1 199.1104 0.01
207.0916 C14H11N2+ 1 207.0917 -0.36
208.0993 C14H12N2+ 1 208.0995 -0.86
209.1074 C14H13N2+ 1 209.1073 0.17
210.1027 C13H12N3+ 1 210.1026 0.36
211.1105 C13H13N3+ 1 211.1104 0.53
224.1185 C14H14N3+ 1 224.1182 1.23
226.1341 C14H16N3+ 1 226.1339 0.87
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
65.0387 70641 2
67.0543 91879.1 3
68.0496 38944.2 1
77.0386 50657.1 1
79.0543 78405 2
80.0495 48120.7 1
81.0699 66640.7 2
82.0653 79393.9 3
84.0807 37999.3 1
91.0543 287155.7 10
92.0496 239745.3 9
92.0624 44205.2 1
93.0574 574342.7 21
94.0647 32843.4 1
104.0495 40054.2 1
106.0652 435666.7 16
107.0605 29176.8 1
107.0733 29381.6 1
108.0682 93023.2 3
108.0809 1626704.6 61
109.0761 107047.8 4
109.0886 54724.8 2
116.0496 99098.3 3
117.0572 58755.2 2
118.0525 190445.8 7
118.0652 250396.6 9
119.0605 541522.8 20
123.0917 188965.4 7
124.076 50402.4 1
131.0605 117039.8 4
132.0684 176113 6
133.0761 1042622.2 39
134.0603 47104.9 1
142.0655 49644.2 1
143.0605 183878.3 6
144.0809 708678.7 26
145.0761 182378.8 6
151.0869 40911.4 1
158.0967 44064.7 1
159.0918 288170.6 10
167.0734 53746 2
168.0679 47262.1 1
168.0809 143494.5 5
169.0761 128527.3 4
171.091 31152.8 1
181.0761 34479.1 1
182.0969 38510.1 1
183.0801 32934.6 1
183.0916 99187.6 3
184.0871 378029.8 14
185.1075 469449.9 17
193.0757 32606.6 1
194.0838 194983.9 7
197.0948 49286.6 1
198.1032 116025.2 4
199.1104 29355.7 1
207.0916 62385.8 2
208.0993 71684 2
209.1074 630095.9 23
210.1027 606695.1 23
211.1105 217899.6 8
224.1185 123935.5 4
226.1341 26334057.3 999
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