ACCESSION: MSBNK-Eawag-EQ306204
RECORD_TITLE: Mepanipyrim; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3062
CH$NAME: Mepanipyrim
CH$NAME: (4-methyl-6-prop-1-ynyl-pyrimidin-2-yl)-phenyl-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H13N3
CH$EXACT_MASS: 223.11095
CH$SMILES: n1c(C#CC)cc(nc1Nc2ccccc2)C
CH$IUPAC: InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)
CH$LINK: CAS
110235-47-7
CH$LINK: KEGG
C10919
CH$LINK: PUBCHEM
CID:86296
CH$LINK: INCHIKEY
CIFWZNRJIBNXRE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77839
CH$LINK: COMPTOX
DTXSID4042121
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 224.1188
MS$FOCUSED_ION: PRECURSOR_M/Z 224.1182
MS$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 1.9.6
PK$SPLASH: splash10-00di-1790000000-d691c81f5c57a778d89e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0231 C5H3+ 1 63.0229 2.59
65.0387 C5H5+ 1 65.0386 2.21
66.0339 C4H4N+ 1 66.0338 1.13
67.0291 C3H3N2+ 1 67.0291 -0.07
67.0544 C5H7+ 1 67.0542 2.59
68.0497 C4H6N+ 1 68.0495 2.71
77.0386 C6H5+ 1 77.0386 0.17
79.0544 C6H7+ 1 79.0542 2.07
80.0496 C5H6N+ 1 80.0495 2.18
81.0574 C5H7N+ 1 81.0573 1.35
82.0652 C5H8N+ 1 82.0651 1.27
89.0387 C7H5+ 1 89.0386 1.72
90.034 C6H4N+ 1 90.0338 1.94
91.0545 C7H7+ 1 91.0542 3.22
92.0498 C6H6N+ 1 92.0495 3.09
93.0575 C6H7N+ 1 93.0573 1.82
94.0653 C6H8N+ 1 94.0651 1.75
95.0493 C6H7O+ 1 95.0491 1.56
96.0446 C5H6NO+ 1 96.0444 2.39
104.0497 C7H6N+ 1 104.0495 2.35
105.0449 C6H5N2+ 1 105.0447 1.96
106.0653 C7H8N+ 1 106.0651 2.11
107.0606 C6H7N2+ 1 107.0604 2.2
107.0731 C7H9N+ 1 107.073 1.67
115.0544 C9H7+ 1 115.0542 1.68
116.0496 C8H6N+ 1 116.0495 1.42
118.0528 C7H6N2+ 1 118.0525 2.21
118.0653 C8H8N+ 1 118.0651 1.22
119.0606 C7H7N2+ 1 119.0604 2.14
121.0762 C7H9N2+ 1 121.076 1.78
122.0603 C7H8NO+ 1 122.06 2.54
124.0759 C7H10NO+ 1 124.0757 1.93
129.0701 C10H9+ 1 129.0699 1.88
130.0655 C9H8N+ 1 130.0651 2.8
131.0607 C8H7N2+ 1 131.0604 2.33
132.0685 C8H8N2+ 1 132.0682 2.35
139.0869 C7H11N2O+ 1 139.0866 1.95
140.0497 C10H6N+ 1 140.0495 1.53
142.0655 C10H8N+ 1 142.0651 2.42
143.0607 C9H7N2+ 1 143.0604 2.34
143.073 C10H9N+ 1 143.073 0.41
146.0718 C8H8N3+ 1 146.0713 3.33
147.0795 C8H9N3+ 1 147.0791 2.39
149.0714 C8H9N2O+ 1 149.0709 2.96
153.0702 C12H9+ 1 153.0699 2.11
156.0813 C11H10N+ 1 156.0808 3.29
157.0764 C10H9N2+ 1 157.076 2.64
159.0921 C10H11N2+ 1 159.0917 2.42
160.076 C10H10NO+ 1 160.0757 1.93
166.0655 C12H8N+ 1 166.0651 2.19
167.0604 C11H7N2+ 1 167.0604 0.33
167.0733 C12H9N+ 1 167.073 1.91
168.0685 C11H8N2+ 1 168.0682 1.79
169.0764 C11H9N2+ 1 169.076 1.98
170.0972 C12H12N+ 1 170.0964 4.43
174.0918 C11H12NO+ 1 174.0913 2.52
179.0734 C13H9N+ 1 179.073 2.4
180.0812 C13H10N+ 1 180.0808 2.08
181.0765 C12H9N2+ 1 181.076 2.9
181.0894 C13H11N+ 1 181.0886 4.52
182.0844 C12H10N2+ 1 182.0838 2.8
183.0921 C12H11N2+ 1 183.0917 2.38
184.0763 C12H10NO+ 1 184.0757 3.42
184.0874 C11H10N3+ 1 184.0869 2.59
184.0995 C12H12N2+ 1 184.0995 -0.16
185.0716 C11H9N2O+ 1 185.0709 3.52
190.0657 C14H8N+ 1 190.0651 2.86
192.0686 C13H8N2+ 1 192.0682 2.03
195.0922 C13H11N2+ 1 195.0917 2.79
196.0998 C13H12N2+ 1 196.0995 1.28
197.0947 C12H11N3+ 1 197.0947 -0.15
197.108 C13H13N2+ 1 197.1073 3.32
205.0766 C14H9N2+ 1 205.076 2.9
206.0843 C14H10N2+ 1 206.0838 2.38
207.0922 C14H11N2+ 1 207.0917 2.44
208.0874 C13H10N3+ 1 208.0869 2.38
208.0998 C14H12N2+ 1 208.0995 1.49
209.0952 C13H11N3+ 1 209.0947 2.16
222.1032 C14H12N3+ 1 222.1026 2.64
223.111 C14H13N3+ 1 223.1104 2.74
224.1187 C14H14N3+ 1 224.1182 1.95
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
63.0231 1364324 2
65.0387 10302482.6 18
66.0339 6560435.4 11
67.0291 1998543.5 3
67.0544 1171259.2 2
68.0497 1296431.6 2
77.0386 4558487.1 8
79.0544 31424389.5 56
80.0496 11587210 20
81.0574 604199 1
82.0652 4604764.7 8
89.0387 581080.3 1
90.034 8456311 15
91.0545 1099461.8 1
92.0498 2743155.3 4
93.0575 4375523.3 7
94.0653 18269359.6 32
95.0493 13586539.4 24
96.0446 1364375 2
104.0497 38636388 69
105.0449 5143373.7 9
106.0653 122768968.3 220
107.0606 8527495.7 15
107.0731 6173207.4 11
115.0544 5890561.4 10
116.0496 1568097.7 2
118.0528 1959086.6 3
118.0653 6789022.3 12
119.0606 16068550.6 28
121.0762 32208279 57
122.0603 2238504.8 4
124.0759 10862588.3 19
129.0701 1862253 3
130.0655 1250723.6 2
131.0607 53994532.2 96
132.0685 13553568.2 24
139.0869 11756709.4 21
140.0497 2963751.8 5
142.0655 19630749.7 35
143.0607 19823725.8 35
143.073 2834446.4 5
146.0718 2381636.6 4
147.0795 8367795.5 15
149.0714 4474458.3 8
153.0702 1713563.9 3
156.0813 4467153.2 8
157.0764 1765545.6 3
159.0921 4662097.6 8
160.076 16779818.6 30
166.0655 8432035.6 15
167.0604 1068617.5 1
167.0733 5692895.2 10
168.0685 13912477.2 24
169.0764 1988171.8 3
170.0972 658329.7 1
174.0918 1753207.4 3
179.0734 1315246.5 2
180.0812 17410004.1 31
181.0765 5283994 9
181.0894 663723.3 1
182.0844 22394900.9 40
183.0921 31206549.7 55
184.0763 1580203 2
184.0874 16566064.3 29
184.0995 2493390.2 4
185.0716 586928.8 1
190.0657 1861077.5 3
192.0686 10744029.1 19
195.0922 5342729.3 9
196.0998 2543360 4
197.0947 592621.8 1
197.108 7369560.5 13
205.0766 4936063.1 8
206.0843 27210010.7 48
207.0922 39408278.6 70
208.0874 18770879.1 33
208.0998 5691436.4 10
209.0952 57277628.8 102
222.1032 14831295.5 26
223.111 14642599.8 26
224.1187 556762540.7 999
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