ACCESSION: MSBNK-Eawag-EA014807
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-052f-6920000000-f79eca057fa37add62dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.07
65.0386 C5H5+ 1 65.0386 -0.25
67.029 C3H3N2+ 1 67.0291 -0.51
67.0416 C4H5N+ 1 67.0417 -1.05
67.0542 C5H7+ 1 67.0542 -0.1
68.0495 C4H6N+ 1 68.0495 0.36
77.0386 C6H5+ 1 77.0386 -0.35
79.0542 C6H7+ 1 79.0542 -0.34
80.0495 C5H6N+ 1 80.0495 -0.07
81.0699 C6H9+ 1 81.0699 -0.33
82.0651 C5H8N+ 1 82.0651 -0.56
84.0809 C5H10N+ 1 84.0808 1.83
89.0385 C7H5+ 1 89.0386 -0.86
91.0542 C7H7+ 1 91.0542 0.15
92.0495 C6H6N+ 1 92.0495 0.16
92.062 C7H8+ 1 92.0621 -0.45
93.0573 C6H7N+ 1 93.0573 0.32
94.0651 C6H8N+ 1 94.0651 0.15
95.0492 C6H7O+ 1 95.0491 0.62
96.0441 C5H6NO+ 1 96.0444 -2.71
104.0495 C7H6N+ 1 104.0495 0.04
105.0448 C6H5N2+ 1 105.0447 0.72
106.0651 C7H8N+ 1 106.0651 -0.34
107.073 C7H9N+ 1 107.073 -0.01
108.0684 C6H8N2+ 1 108.0682 1.58
108.0808 C7H10N+ 1 108.0808 -0.15
109.076 C6H9N2+ 1 109.076 -0.32
110.0602 C6H8NO+ 1 110.06 1.54
115.0546 C9H7+ 1 115.0542 3.25
116.0494 C8H6N+ 1 116.0495 -0.31
117.0452 C7H5N2+ 1 117.0447 4.49
117.0573 C8H7N+ 1 117.0573 -0.26
118.0525 C7H6N2+ 1 118.0525 -0.17
118.065 C8H8N+ 1 118.0651 -1.15
119.0604 C7H7N2+ 1 119.0604 -0.04
124.0754 C7H10NO+ 1 124.0757 -2.5
130.0406 C7H4N3+ 1 130.04 4.59
130.0654 C9H8N+ 1 130.0651 2.49
131.0604 C8H7N2+ 1 131.0604 -0.11
132.0682 C8H8N2+ 1 132.0682 -0.22
133.076 C8H9N2+ 1 133.076 0.04
140.0488 C10H6N+ 1 140.0495 -4.97
142.0651 C10H8N+ 1 142.0651 0.1
143.0604 C9H7N2+ 1 143.0604 0.39
144.0551 C8H6N3+ 1 144.0556 -3.7
144.0807 C10H10N+ 1 144.0808 -0.39
145.076 C9H9N2+ 1 145.076 -0.51
148.0866 C8H10N3+ 1 148.0869 -2.39
154.065 C11H8N+ 1 154.0651 -0.75
157.0756 C10H9N2+ 1 157.076 -2.45
159.0916 C10H11N2+ 1 159.0917 -0.78
165.0699 C13H9+ 1 165.0699 0.26
166.065 C12H8N+ 1 166.0651 -0.58
167.073 C12H9N+ 1 167.073 0.06
168.068 C11H8N2+ 1 168.0682 -1.43
168.0816 C12H10N+ 1 168.0808 4.78
169.064 C10H7N3+ 1 169.0634 3.14
169.0763 C11H9N2+ 1 169.076 1.81
170.0834 C11H10N2+ 1 170.0838 -2.76
171.0917 C11H11N2+ 1 171.0917 0.44
180.0806 C13H10N+ 1 180.0808 -1.09
181.0764 C12H9N2+ 1 181.076 2.07
182.0841 C12H10N2+ 1 182.0838 1.48
183.0812 C13H11O+ 1 183.0804 3.98
184.0867 C11H10N3+ 1 184.0869 -1.32
185.1076 C12H13N2+ 1 185.1073 1.43
191.0732 C14H9N+ 1 191.073 1.15
192.0815 C14H10N+ 1 192.0808 3.77
193.0763 C13H9N2+ 1 193.076 1.37
194.0838 C13H10N2+ 1 194.0838 -0.46
198.1019 C12H12N3+ 1 198.1026 -3.25
199.1097 C12H13N3+ 1 199.1104 -3.56
207.0916 C14H11N2+ 1 207.0917 -0.31
208.0997 C14H12N2+ 1 208.0995 0.96
209.1071 C14H13N2+ 1 209.1073 -1.17
210.1025 C13H12N3+ 1 210.1026 -0.59
211.11 C13H13N3+ 1 211.1104 -1.89
224.1181 C14H14N3+ 1 224.1182 -0.64
226.1348 C14H16N3+ 1 226.1339 4.1
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
53.0385 44727.6 11
65.0386 663896.5 166
67.029 39064.2 9
67.0416 41376 10
67.0542 264378.2 66
68.0495 237811.3 59
77.0386 871695.1 218
79.0542 776714.2 194
80.0495 350102.9 87
81.0699 374726.2 93
82.0651 242433.7 60
84.0809 72167 18
89.0385 100110.8 25
91.0542 1657552 415
92.0495 919381.2 230
92.062 187036.5 46
93.0573 3989735.4 999
94.0651 295228.5 73
95.0492 149481.9 37
96.0441 43939.1 11
104.0495 308114.8 77
105.0448 265851.8 66
106.0651 1387539.7 347
107.073 116676.8 29
108.0684 327855.8 82
108.0808 1977829.3 495
109.076 156517.4 39
110.0602 88802.2 22
115.0546 71150.5 17
116.0494 431210.9 107
117.0452 58469 14
117.0573 339431.9 84
118.0525 1303549.7 326
118.065 375608 94
119.0604 1225193.5 306
124.0754 101012.4 25
130.0406 45875.4 11
130.0654 66887.3 16
131.0604 483523.3 121
132.0682 673976.3 168
133.076 786549.9 196
140.0488 59047.6 14
142.0651 166102 41
143.0604 547078.3 136
144.0551 52675.5 13
144.0807 360866.1 90
145.076 287314 71
148.0866 60959.4 15
154.065 66047.1 16
157.0756 68385.4 17
159.0916 208197.1 52
165.0699 48637.4 12
166.065 49952.8 12
167.073 318110.3 79
168.068 177301.3 44
168.0816 181273.3 45
169.064 56623.2 14
169.0763 171151.9 42
170.0834 62088.9 15
171.0917 53514.5 13
180.0806 46367.6 11
181.0764 127516 31
182.0841 172388.9 43
183.0812 163684.4 40
184.0867 316690.7 79
185.1076 167368.8 41
191.0732 74078.9 18
192.0815 46557.5 11
193.0763 495200.7 123
194.0838 564213.9 141
198.1019 64310.2 16
199.1097 46338.5 11
207.0916 442097.5 110
208.0997 186476.6 46
209.1071 237676.6 59
210.1025 827571.4 207
211.11 104735.5 26
224.1181 221429.2 55
226.1348 1981985.8 496
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