ACCESSION: MSBNK-Eawag-EA014813
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 90%; 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
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 90 % (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$SPLASH: splash10-052f-6910000000-f5544481895e21e260c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.63
65.0386 C5H5+ 1 65.0386 -0.41
67.029 C3H3N2+ 1 67.0291 -0.37
67.0416 C4H5N+ 1 67.0417 -0.31
67.0542 C5H7+ 1 67.0542 -0.4
68.0494 C4H6N+ 1 68.0495 -0.38
77.0386 C6H5+ 1 77.0386 0.04
79.0542 C6H7+ 1 79.0542 -0.08
80.0495 C5H6N+ 1 80.0495 0.05
81.0699 C6H9+ 1 81.0699 -0.08
82.0651 C5H8N+ 1 82.0651 -0.19
83.0603 C4H7N2+ 1 83.0604 -1.02
84.0808 C5H10N+ 1 84.0808 0.05
89.0386 C7H5+ 1 89.0386 -0.19
91.0542 C7H7+ 1 91.0542 0.04
92.0495 C6H6N+ 1 92.0495 -0.17
92.062 C7H8+ 1 92.0621 -0.45
93.0573 C6H7N+ 1 93.0573 0.1
94.0651 C6H8N+ 1 94.0651 -0.17
95.0491 C6H7O+ 1 95.0491 -0.43
96.0444 C5H6NO+ 1 96.0444 0.62
104.0495 C7H6N+ 1 104.0495 0.04
105.0447 C6H5N2+ 1 105.0447 -0.04
106.0651 C7H8N+ 1 106.0651 0.04
107.0603 C6H7N2+ 1 107.0604 -0.51
107.0729 C7H9N+ 1 107.073 -0.47
108.0682 C6H8N2+ 1 108.0682 0.19
108.0808 C7H10N+ 1 108.0808 -0.05
109.076 C6H9N2+ 1 109.076 -0.41
109.0887 C7H11N+ 1 109.0886 0.73
110.06 C6H8NO+ 1 110.06 -0.09
115.0542 C9H7+ 1 115.0542 0.12
116.0495 C8H6N+ 1 116.0495 -0.05
117.0447 C7H5N2+ 1 117.0447 -0.3
117.0573 C8H7N+ 1 117.0573 0.08
117.0697 C9H9+ 1 117.0699 -1.77
118.0525 C7H6N2+ 1 118.0525 0
118.0651 C8H8N+ 1 118.0651 -0.39
119.0604 C7H7N2+ 1 119.0604 -0.04
123.0916 C7H11N2+ 1 123.0917 -0.69
124.0757 C7H10NO+ 1 124.0757 -0.16
128.0495 C9H6N+ 1 128.0495 0.27
130.04 C7H4N3+ 1 130.04 0.13
130.0651 C9H8N+ 1 130.0651 -0.5
131.0604 C8H7N2+ 1 131.0604 0.04
132.0682 C8H8N2+ 1 132.0682 -0.07
133.076 C8H9N2+ 1 133.076 -0.19
134.06 C8H8NO+ 1 134.06 -0.38
140.0495 C10H6N+ 1 140.0495 -0.18
141.0696 C11H9+ 1 141.0699 -1.75
142.0651 C10H8N+ 1 142.0651 -0.04
143.0603 C9H7N2+ 1 143.0604 -0.24
143.0729 C10H9N+ 1 143.073 -0.07
144.0556 C8H6N3+ 1 144.0556 0.11
144.0808 C10H10N+ 1 144.0808 0.17
145.076 C9H9N2+ 1 145.076 -0.03
148.0871 C8H10N3+ 1 148.0869 1.19
149.071 C8H9N2O+ 1 149.0709 0.68
154.0651 C11H8N+ 1 154.0651 -0.1
156.0681 C10H8N2+ 1 156.0682 -0.38
157.076 C10H9N2+ 1 157.076 -0.28
159.0917 C10H11N2+ 1 159.0917 0.1
165.0697 C13H9+ 1 165.0699 -0.77
166.0651 C12H8N+ 1 166.0651 -0.09
167.073 C12H9N+ 1 167.073 0.06
168.0682 C11H8N2+ 1 168.0682 0.18
168.0807 C12H10N+ 1 168.0808 -0.21
169.0636 C10H7N3+ 1 169.0634 0.95
169.0761 C11H9N2+ 1 169.076 0.15
170.0837 C11H10N2+ 1 170.0838 -0.76
171.0916 C11H11N2+ 1 171.0917 -0.67
180.0804 C13H10N+ 1 180.0808 -2.31
181.076 C12H9N2+ 1 181.076 -0.3
182.0838 C12H10N2+ 1 182.0838 -0.05
182.0964 C13H12N+ 1 182.0964 -0.14
183.0791 C11H9N3+ 1 183.0791 0.17
183.0916 C12H11N2+ 1 183.0917 -0.35
184.0869 C11H10N3+ 1 184.0869 -0.29
185.1073 C12H13N2+ 1 185.1073 -0.08
191.0729 C14H9N+ 1 191.073 -0.37
192.0805 C14H10N+ 1 192.0808 -1.33
193.076 C13H9N2+ 1 193.076 -0.08
193.0885 C14H11N+ 1 193.0886 -0.47
194.0838 C13H10N2+ 1 194.0838 -0.15
195.0917 C13H11N2+ 1 195.0917 0.39
196.0867 C12H10N3+ 1 196.0869 -1.09
197.0946 C12H11N3+ 1 197.0947 -0.96
198.1026 C12H12N3+ 1 198.1026 0.18
199.1102 C12H13N3+ 1 199.1104 -0.8
199.1227 C13H15N2+ 1 199.123 -1.33
206.0837 C14H10N2+ 1 206.0838 -0.92
207.0916 C14H11N2+ 1 207.0917 -0.31
208.0993 C14H12N2+ 1 208.0995 -0.91
209.1073 C14H13N2+ 1 209.1073 -0.21
210.1025 C13H12N3+ 1 210.1026 -0.3
211.1105 C13H13N3+ 1 211.1104 0.53
224.118 C14H14N3+ 1 224.1182 -1
226.1337 C14H16N3+ 1 226.1339 -0.81
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
53.0385 29925.1 9
65.0386 481090.7 153
67.029 65881.3 21
67.0416 48066.8 15
67.0542 197688.8 63
68.0494 193489.9 61
77.0386 598198.2 191
79.0542 624110.2 199
80.0495 224060.4 71
81.0699 412319.5 131
82.0651 160316.6 51
83.0603 32546 10
84.0808 86940.4 27
89.0386 86995 27
91.0542 1179806.2 376
92.0495 685493.5 219
92.062 125821.9 40
93.0573 3126702.1 999
94.0651 210800.3 67
95.0491 72493.9 23
96.0444 22558 7
104.0495 156873.3 50
105.0447 188454.5 60
106.0651 1086799.5 347
107.0603 37849.3 12
107.0729 101667 32
108.0682 254393.8 81
108.0808 1582757.1 505
109.076 98961.8 31
109.0887 18288.4 5
110.06 55050.5 17
115.0542 79211.4 25
116.0495 335999.5 107
117.0447 52982.6 16
117.0573 207089.8 66
117.0697 19486.4 6
118.0525 1015031.1 324
118.0651 263721.8 84
119.0604 941910.2 300
123.0916 34800 11
124.0757 84086.4 26
128.0495 44071.6 14
130.04 35083 11
130.0651 24739.6 7
131.0604 374772.9 119
132.0682 554473.5 177
133.076 550812.4 175
134.06 56705.5 18
140.0495 52264.4 16
141.0696 20722.1 6
142.0651 130436.7 41
143.0603 402234.7 128
143.0729 23553.6 7
144.0556 59545.4 19
144.0808 244400.7 78
145.076 190421.4 60
148.0871 42381.8 13
149.071 24653.2 7
154.0651 39588.2 12
156.0681 68383.5 21
157.076 58330.5 18
159.0917 180747.2 57
165.0697 51012.3 16
166.0651 27021.2 8
167.073 268786.5 85
168.0682 130005.9 41
168.0807 181180.5 57
169.0636 37380.3 11
169.0761 103364.5 33
170.0837 50688.7 16
171.0916 35621.5 11
180.0804 39530.1 12
181.076 97486.6 31
182.0838 136288.2 43
182.0964 25407.4 8
183.0791 96314.3 30
183.0916 118310.7 37
184.0869 216359.6 69
185.1073 99695.2 31
191.0729 47248.5 15
192.0805 16627 5
193.076 261088.4 83
193.0885 24858.4 7
194.0838 397275.3 126
195.0917 20026.8 6
196.0867 32867.2 10
197.0946 57499 18
198.1026 74448.2 23
199.1102 28420.2 9
199.1227 16229.6 5
206.0837 21856.3 6
207.0916 266303.5 85
208.0993 123864 39
209.1073 217700.9 69
210.1025 554898.8 177
211.1105 86469.6 27
224.118 195061.4 62
226.1337 1090215.9 348
//
