ACCESSION: MSBNK-Eawag-EA014812
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-004i-3960000000-99c3dc00031128590eb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.1
67.0417 C4H5N+ 1 67.0417 1.48
67.0543 C5H7+ 1 67.0542 0.5
68.0495 C4H6N+ 1 68.0495 -0.08
77.0386 C6H5+ 1 77.0386 0.17
79.0543 C6H7+ 1 79.0542 0.55
80.0495 C5H6N+ 1 80.0495 0.05
81.0699 C6H9+ 1 81.0699 0.41
82.0652 C5H8N+ 1 82.0651 0.78
83.0605 C4H7N2+ 1 83.0604 1.75
84.0809 C5H10N+ 1 84.0808 1.6
91.0543 C7H7+ 1 91.0542 0.59
92.0495 C6H6N+ 1 92.0495 0.48
92.0621 C7H8+ 1 92.0621 0.74
93.0574 C6H7N+ 1 93.0573 0.64
94.0652 C6H8N+ 1 94.0651 0.26
95.0491 C6H7O+ 1 95.0491 -0.64
104.0494 C7H6N+ 1 104.0495 -0.92
105.0447 C6H5N2+ 1 105.0447 -0.61
106.0652 C7H8N+ 1 106.0651 0.32
107.0604 C6H7N2+ 1 107.0604 0.24
107.073 C7H9N+ 1 107.073 -0.01
108.0683 C6H8N2+ 1 108.0682 0.47
108.0808 C7H10N+ 1 108.0808 0.5
109.0761 C6H9N2+ 1 109.076 0.51
109.0885 C7H11N+ 1 109.0886 -0.56
110.0599 C6H8NO+ 1 110.06 -1.46
115.0543 C9H7+ 1 115.0542 1.07
116.0495 C8H6N+ 1 116.0495 0.38
117.0447 C7H5N2+ 1 117.0447 -0.38
117.0573 C8H7N+ 1 117.0573 0.34
117.0697 C9H9+ 1 117.0699 -1.51
118.0526 C7H6N2+ 1 118.0525 0.6
118.0652 C8H8N+ 1 118.0651 0.54
119.0604 C7H7N2+ 1 119.0604 0.38
123.0917 C7H11N2+ 1 123.0917 0.37
124.0758 C7H10NO+ 1 124.0757 1.21
130.0653 C9H8N+ 1 130.0651 1.26
131.0604 C8H7N2+ 1 131.0604 0.42
132.0683 C8H8N2+ 1 132.0682 0.38
133.0761 C8H9N2+ 1 133.076 0.49
134.0602 C8H8NO+ 1 134.06 1.04
140.0491 C10H6N+ 1 140.0495 -2.47
141.0704 C11H9+ 1 141.0699 3.5
142.0651 C10H8N+ 1 142.0651 0.1
143.0604 C9H7N2+ 1 143.0604 0.39
143.0729 C10H9N+ 1 143.073 -0.35
144.0558 C8H6N3+ 1 144.0556 1.02
144.0808 C10H10N+ 1 144.0808 0.31
145.0761 C9H9N2+ 1 145.076 0.38
148.087 C8H10N3+ 1 148.0869 0.65
149.0708 C8H9N2O+ 1 149.0709 -1.2
151.0865 C8H11N2O+ 1 151.0866 -0.79
154.0653 C11H8N+ 1 154.0651 0.87
156.0681 C10H8N2+ 1 156.0682 -0.64
157.0761 C10H9N2+ 1 157.076 0.22
158.0961 C11H12N+ 1 158.0964 -2
159.0917 C10H11N2+ 1 159.0917 -0.03
165.0704 C13H9+ 1 165.0699 3.35
167.0729 C12H9N+ 1 167.073 -0.18
168.0681 C11H8N2+ 1 168.0682 -0.47
168.0809 C12H10N+ 1 168.0808 0.56
169.0763 C11H9N2+ 1 169.076 1.57
170.0843 C11H10N2+ 1 170.0838 2.47
171.0921 C11H11N2+ 1 171.0917 2.43
181.0762 C12H9N2+ 1 181.076 0.86
182.084 C12H10N2+ 1 182.0838 0.77
182.0961 C13H12N+ 1 182.0964 -1.51
183.0788 C11H9N3+ 1 183.0791 -1.8
183.0918 C12H11N2+ 1 183.0917 0.47
184.0871 C11H10N3+ 1 184.0869 0.69
185.1075 C12H13N2+ 1 185.1073 0.78
191.0731 C14H9N+ 1 191.073 0.57
193.076 C13H9N2+ 1 193.076 0.03
193.0882 C14H11N+ 1 193.0886 -1.92
194.0838 C13H10N2+ 1 194.0838 -0.05
195.0916 C13H11N2+ 1 195.0917 -0.18
196.0869 C12H10N3+ 1 196.0869 -0.02
197.095 C12H11N3+ 1 197.0947 1.43
198.1025 C12H12N3+ 1 198.1026 -0.32
199.1104 C12H13N3+ 1 199.1104 0.16
199.1225 C13H15N2+ 1 199.123 -2.28
207.0917 C14H11N2+ 1 207.0917 0.07
208.0996 C14H12N2+ 1 208.0995 0.39
209.1073 C14H13N2+ 1 209.1073 0.07
210.1026 C13H12N3+ 1 210.1026 0.27
211.1105 C13H13N3+ 1 211.1104 0.48
224.1181 C14H14N3+ 1 224.1182 -0.51
226.1341 C14H16N3+ 1 226.1339 1.09
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
65.0386 262614.1 30
67.0417 27707 3
67.0543 237427.3 27
68.0495 127977 14
77.0386 267883.4 30
79.0543 346852.7 40
80.0495 202562.7 23
81.0699 260170.2 30
82.0652 210217.7 24
83.0605 48227.9 5
84.0809 53908 6
91.0543 875930.9 101
92.0495 672013.6 77
92.0621 123404.6 14
93.0574 2051876.9 237
94.0652 201403.3 23
95.0491 22748.3 2
104.0494 105906.6 12
105.0447 97018.8 11
106.0652 1140812.4 131
107.0604 63278.1 7
107.073 98828.4 11
108.0683 263549.3 30
108.0808 2575446.1 297
109.0761 164507.6 19
109.0885 82318.9 9
110.0599 48373.1 5
115.0543 50612.1 5
116.0495 313922.3 36
117.0447 42919.9 4
117.0573 221136.3 25
117.0697 35747.7 4
118.0526 759077 87
118.0652 382340.8 44
119.0604 1061755.6 122
123.0917 139935 16
124.0758 96084.4 11
130.0653 36329.1 4
131.0604 321345.6 37
132.0683 479003.3 55
133.0761 1335142.9 154
134.0602 74769.2 8
140.0491 29050.3 3
141.0704 32050.1 3
142.0651 185334.1 21
143.0604 442952.9 51
143.0729 39391.2 4
144.0558 41160.6 4
144.0808 702365.4 81
145.0761 254442.4 29
148.087 33542.5 3
149.0708 47118.9 5
151.0865 34564.1 3
154.0653 39672.5 4
156.0681 32682.5 3
157.0761 67715.6 7
158.0961 64482.7 7
159.0917 338190.9 39
165.0704 44600.4 5
167.0729 193889.4 22
168.0681 119034.6 13
168.0809 260124.5 30
169.0763 139886.1 16
170.0843 46722.1 5
171.0921 51098.6 5
181.0762 63261.8 7
182.084 93026.4 10
182.0961 72178.2 8
183.0788 94933.9 10
183.0918 150541.3 17
184.0871 483319.4 55
185.1075 385596.7 44
191.0731 29740.3 3
193.076 196350.3 22
193.0882 59441.8 6
194.0838 523607.5 60
195.0916 28392 3
196.0869 55636.8 6
197.095 99762.7 11
198.1025 149009.8 17
199.1104 60996.9 7
199.1225 42325.8 4
207.0917 189737.8 21
208.0996 165445.5 19
209.1073 748871.1 86
210.1026 905845.7 104
211.1105 202017.9 23
224.1181 233013.7 26
226.1341 8641006.2 999
//
