ACCESSION: MSBNK-Eawag-EA014806
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 75%; 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
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 75 % (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$SPLASH: splash10-004i-3960000000-a124b587828c84b2b65b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.87
67.0542 C5H7+ 1 67.0542 -0.7
68.0495 C4H6N+ 1 68.0495 0.36
77.0386 C6H5+ 1 77.0386 -0.22
79.0543 C6H7+ 1 79.0542 0.42
80.0495 C5H6N+ 1 80.0495 0.05
81.0699 C6H9+ 1 81.0699 0.66
82.065 C5H8N+ 1 82.0651 -1.41
83.0601 C4H7N2+ 1 83.0604 -3.43
84.0808 C5H10N+ 1 84.0808 0.88
91.0542 C7H7+ 1 91.0542 0.04
92.0495 C6H6N+ 1 92.0495 0.26
92.062 C7H8+ 1 92.0621 -0.45
93.0573 C6H7N+ 1 93.0573 0.32
94.0649 C6H8N+ 1 94.0651 -2.29
104.0497 C7H6N+ 1 104.0495 2.35
105.0447 C6H5N2+ 1 105.0447 -0.71
106.0652 C7H8N+ 1 106.0651 0.23
107.0732 C7H9N+ 1 107.073 2.14
108.0684 C6H8N2+ 1 108.0682 1.67
108.0808 C7H10N+ 1 108.0808 0.32
109.0761 C6H9N2+ 1 109.076 0.87
109.0886 C7H11N+ 1 109.0886 -0.28
110.0602 C6H8NO+ 1 110.06 1.54
116.0496 C8H6N+ 1 116.0495 1.24
117.0446 C7H5N2+ 1 117.0447 -0.81
117.0573 C8H7N+ 1 117.0573 0.17
118.0526 C7H6N2+ 1 118.0525 0.34
118.0651 C8H8N+ 1 118.0651 -0.13
119.0604 C7H7N2+ 1 119.0604 -0.04
123.0918 C7H11N2+ 1 123.0917 1.26
124.0756 C7H10NO+ 1 124.0757 -0.97
128.0495 C9H6N+ 1 128.0495 -0.04
130.0651 C9H8N+ 1 130.0651 -0.35
131.0604 C8H7N2+ 1 131.0604 0.42
132.0682 C8H8N2+ 1 132.0682 -0.38
133.076 C8H9N2+ 1 133.076 -0.19
134.0599 C8H8NO+ 1 134.06 -1.2
142.0653 C10H8N+ 1 142.0651 0.95
143.0604 C9H7N2+ 1 143.0604 0.46
144.0559 C8H6N3+ 1 144.0556 1.85
144.0808 C10H10N+ 1 144.0808 0.17
145.076 C9H9N2+ 1 145.076 -0.24
149.0715 C8H9N2O+ 1 149.0709 3.56
157.0762 C10H9N2+ 1 157.076 1.18
159.0917 C10H11N2+ 1 159.0917 -0.09
167.0728 C12H9N+ 1 167.073 -0.78
168.068 C11H8N2+ 1 168.0682 -1.13
168.081 C12H10N+ 1 168.0808 1.39
169.0763 C11H9N2+ 1 169.076 1.45
170.0836 C11H10N2+ 1 170.0838 -1.29
171.0915 C11H11N2+ 1 171.0917 -0.79
181.0762 C12H9N2+ 1 181.076 1.13
182.084 C12H10N2+ 1 182.0838 0.77
184.0872 C11H10N3+ 1 184.0869 1.56
185.1073 C12H13N2+ 1 185.1073 -0.24
191.0727 C14H9N+ 1 191.073 -1.26
193.0762 C13H9N2+ 1 193.076 0.91
194.084 C13H10N2+ 1 194.0838 0.57
197.095 C12H11N3+ 1 197.0947 1.48
198.1029 C12H12N3+ 1 198.1026 1.5
206.0829 C14H10N2+ 1 206.0838 -4.75
207.0917 C14H11N2+ 1 207.0917 0.36
208.0995 C14H12N2+ 1 208.0995 -0.19
209.1074 C14H13N2+ 1 209.1073 0.46
210.1025 C13H12N3+ 1 210.1026 -0.45
211.1101 C13H13N3+ 1 211.1104 -1.37
224.1185 C14H14N3+ 1 224.1182 1.32
226.1344 C14H16N3+ 1 226.1339 2.19
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
65.0385 323254.5 31
67.0542 305139.3 29
68.0495 178233.5 17
77.0386 288654.5 28
79.0543 397405.5 38
80.0495 225616.5 21
81.0699 304174.8 29
82.065 160098.6 15
83.0601 58984.4 5
84.0808 129999.3 12
91.0542 977329.7 95
92.0495 733819.8 71
92.062 102504 9
93.0573 2504269 243
94.0649 152413.2 14
104.0497 194581.3 18
105.0447 115439 11
106.0652 1319544.9 128
107.0732 60105.6 5
108.0684 309825 30
108.0808 2873095.2 279
109.0761 218681.6 21
109.0886 69416.6 6
110.0602 94473.6 9
116.0496 348547.2 33
117.0446 57494.8 5
117.0573 234531.5 22
118.0526 930765.5 90
118.0651 452322.6 44
119.0604 1374578.6 133
123.0918 198786.3 19
124.0756 107653.2 10
128.0495 48597 4
130.0651 38083.3 3
131.0604 318696.1 31
132.0682 576372.7 56
133.076 1519348.4 147
134.0599 101516.4 9
142.0653 178253.3 17
143.0604 564886.8 55
144.0559 70753 6
144.0808 841864.5 81
145.076 272956.5 26
149.0715 64035.3 6
157.0762 93352.4 9
159.0917 435430.8 42
167.0728 238902.4 23
168.068 176665.8 17
168.081 266044 25
169.0763 194099.3 18
170.0836 69112.3 6
171.0915 70826.1 6
181.0762 82691.4 8
182.084 156884 15
184.0872 641458.5 62
185.1073 485016.7 47
191.0727 51481.9 5
193.0762 228675.1 22
194.084 617540.4 60
197.095 149842.8 14
198.1029 166346 16
206.0829 42735.3 4
207.0917 211420.2 20
208.0995 195452.1 19
209.1074 772274.2 75
210.1025 1214888.7 118
211.1101 277485.7 27
224.1185 218490.7 21
226.1344 10256427.7 999
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