ACCESSION: MSBNK-Eawag-EQ306205
RECORD_TITLE: Mepanipyrim; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-0a4i-3930000000-5fb6cfd59b9594109e86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 3.79
53.0388 C4H5+ 1 53.0386 4.78
63.023 C5H3+ 1 63.0229 1.96
65.0387 C5H5+ 1 65.0386 2.21
66.034 C4H4N+ 1 66.0338 1.88
67.0292 C3H3N2+ 1 67.0291 1.72
67.0418 C4H5N+ 1 67.0417 2.08
67.0543 C5H7+ 1 67.0542 1.54
68.0496 C4H6N+ 1 68.0495 1.83
77.0387 C6H5+ 1 77.0386 1.34
78.034 C5H4N+ 1 78.0338 1.98
78.0466 C6H6+ 1 78.0464 2.29
79.0544 C6H7+ 1 79.0542 2.07
80.0496 C5H6N+ 1 80.0495 2.18
81.0336 C5H5O+ 1 81.0335 1.71
81.0574 C5H7N+ 1 81.0573 1.72
82.0653 C5H8N+ 1 82.0651 2.12
89.0387 C7H5+ 1 89.0386 0.82
90.034 C6H4N+ 1 90.0338 1.94
91.0292 C5H3N2+ 1 91.0291 1.38
91.0418 C6H5N+ 1 91.0417 1.64
91.0544 C7H7+ 1 91.0542 1.9
92.0496 C6H6N+ 1 92.0495 1.35
93.045 C5H5N2+ 1 93.0447 2.53
93.0575 C6H7N+ 1 93.0573 1.93
94.0653 C6H8N+ 1 94.0651 1.75
95.0493 C6H7O+ 1 95.0491 1.88
96.0445 C5H6NO+ 1 96.0444 1.56
103.0418 C7H5N+ 1 103.0417 1.84
103.0545 C8H7+ 1 103.0542 2.36
104.0497 C7H6N+ 1 104.0495 2.16
105.0449 C6H5N2+ 1 105.0447 2.05
105.0574 C7H7N+ 1 105.0573 1.14
106.0653 C7H8N+ 1 106.0651 2.11
107.0605 C6H7N2+ 1 107.0604 1.54
107.073 C7H9N+ 1 107.073 0.83
114.034 C8H4N+ 1 114.0338 1.88
115.0545 C9H7+ 1 115.0542 2.03
116.0496 C8H6N+ 1 116.0495 0.99
117.0575 C8H7N+ 1 117.0573 1.7
118.0528 C7H6N2+ 1 118.0525 1.7
118.0653 C8H8N+ 1 118.0651 1.82
119.0606 C7H7N2+ 1 119.0604 1.89
120.0444 C7H6NO+ 1 120.0444 0.08
121.0762 C7H9N2+ 1 121.076 1.78
122.0603 C7H8NO+ 1 122.06 2.05
124.0759 C7H10NO+ 1 124.0757 2.01
128.0499 C9H6N+ 1 128.0495 3.47
129.0451 C8H5N2+ 1 129.0447 2.6
129.0701 C10H9+ 1 129.0699 1.88
130.0402 C7H4N3+ 1 130.04 1.36
130.0528 C8H6N2+ 1 130.0525 1.77
130.0654 C9H8N+ 1 130.0651 2.34
131.0607 C8H7N2+ 1 131.0604 2.41
132.0685 C8H8N2+ 1 132.0682 2.58
133.0761 C8H9N2+ 1 133.076 0.34
139.0547 C11H7+ 1 139.0542 3.48
139.0869 C7H11N2O+ 1 139.0866 2.38
140.0497 C10H6N+ 1 140.0495 1.53
141.0572 C10H7N+ 1 141.0573 -0.86
141.0698 C11H9+ 1 141.0699 -0.54
142.0655 C10H8N+ 1 142.0651 2.49
143.0607 C9H7N2+ 1 143.0604 2.34
143.0729 C10H9N+ 1 143.073 0
146.0604 C9H8NO+ 1 146.06 2.39
146.0715 C8H8N3+ 1 146.0713 1.75
147.0794 C8H9N3+ 1 147.0791 1.84
148.0872 C8H10N3+ 1 148.0869 2.07
149.0714 C8H9N2O+ 1 149.0709 3.16
152.0623 C12H8+ 1 152.0621 1.9
153.0701 C12H9+ 1 153.0699 1.72
154.0658 C11H8N+ 1 154.0651 4.25
155.0603 C10H7N2+ 1 155.0604 -0.42
155.0735 C11H9N+ 1 155.073 3.22
156.0683 C10H8N2+ 1 156.0682 0.64
156.0811 C11H10N+ 1 156.0808 2.27
157.0765 C10H9N2+ 1 157.076 3.22
157.0892 C11H11N+ 1 157.0886 3.69
158.0843 C10H10N2+ 1 158.0838 2.78
158.0965 C11H12N+ 1 158.0964 0.72
159.092 C10H11N2+ 1 159.0917 1.92
160.076 C10H10NO+ 1 160.0757 1.81
165.0578 C12H7N+ 1 165.0573 2.78
166.0654 C12H8N+ 1 166.0651 1.95
167.0607 C11H7N2+ 1 167.0604 1.83
167.0733 C12H9N+ 1 167.073 2.09
168.0685 C11H8N2+ 1 168.0682 1.85
169.0642 C10H7N3+ 1 169.0634 4.27
169.0763 C11H9N2+ 1 169.076 1.45
170.0966 C12H12N+ 1 170.0964 0.91
178.0653 C13H8N+ 1 178.0651 1.26
179.0735 C13H9N+ 1 179.073 3.12
180.0812 C13H10N+ 1 180.0808 2.36
181.0763 C12H9N2+ 1 181.076 1.47
181.0889 C13H11N+ 1 181.0886 1.6
182.0843 C12H10N2+ 1 182.0838 2.53
183.0797 C11H9N3+ 1 183.0791 3.45
183.0921 C12H11N2+ 1 183.0917 2.43
184.0874 C11H10N3+ 1 184.0869 2.59
184.1 C12H12N2+ 1 184.0995 2.88
185.0714 C11H9N2O+ 1 185.0709 2.65
190.0655 C14H8N+ 1 190.0651 2.13
191.0736 C14H9N+ 1 191.073 3.19
192.0685 C13H8N2+ 1 192.0682 1.82
193.0768 C13H9N2+ 1 193.076 4.17
194.0842 C13H10N2+ 1 194.0838 1.75
195.0923 C13H11N2+ 1 195.0917 3.31
196.0765 C13H10NO+ 1 196.0757 4.18
196.0869 C12H10N3+ 1 196.0869 -0.27
196.1 C13H12N2+ 1 196.0995 2.75
197.0951 C12H11N3+ 1 197.0947 1.83
197.1082 C13H13N2+ 1 197.1073 4.39
205.0766 C14H9N2+ 1 205.076 2.66
206.0843 C14H10N2+ 1 206.0838 2.18
207.0922 C14H11N2+ 1 207.0917 2.44
208.0873 C13H10N3+ 1 208.0869 1.81
208.0998 C14H12N2+ 1 208.0995 1.25
209.0952 C13H11N3+ 1 209.0947 2.01
222.103 C14H12N3+ 1 222.1026 2.14
223.1109 C14H13N3+ 1 223.1104 2.11
224.1187 C14H14N3+ 1 224.1182 2.08
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
51.0231 367191.6 2
53.0388 575698.6 4
63.023 3341220.9 27
65.0387 12966837.7 105
66.034 17349718.6 140
67.0292 6038267.5 49
67.0418 1325283.9 10
67.0543 2004694.7 16
68.0496 1090508.7 8
77.0387 8475991.9 68
78.034 1238574 10
78.0466 1753023.1 14
79.0544 41369272 336
80.0496 15626448.5 126
81.0336 646988 5
81.0574 1474162.5 11
82.0653 3335350.1 27
89.0387 2616052.7 21
90.034 11846604.2 96
91.0292 395303.9 3
91.0418 1432476.1 11
91.0544 2524881.3 20
92.0496 5654984 45
93.045 649575.1 5
93.0575 7106538.9 57
94.0653 22844562.3 185
95.0493 38427340.2 312
96.0445 3326646.5 27
103.0418 237152.7 1
103.0545 309164.4 2
104.0497 46442713.8 377
105.0449 10882920.9 88
105.0574 1527104.6 12
106.0653 122948948.7 999
107.0605 8983126.4 72
107.073 4609812.2 37
114.034 361569.4 2
115.0545 11326265.2 92
116.0496 2878849.8 23
117.0575 2268632.9 18
118.0528 1635587.7 13
118.0653 8765275.1 71
119.0606 22708703.7 184
120.0444 312721.7 2
121.0762 23257787 188
122.0603 4096407.2 33
124.0759 3380029.3 27
128.0499 661338.4 5
129.0451 514049.3 4
129.0701 2374766.2 19
130.0402 425118.8 3
130.0528 436942.5 3
130.0654 1821071.4 14
131.0607 34603738.9 281
132.0685 8278515.1 67
133.0761 321398.4 2
139.0547 2281891.9 18
139.0869 6116140.4 49
140.0497 4743906.7 38
141.0572 411584.9 3
141.0698 520128.5 4
142.0655 17125357.7 139
143.0607 21280191.8 172
143.0729 3092137.1 25
146.0604 493725 4
146.0715 1456996.6 11
147.0794 7073420.9 57
148.0872 482195.3 3
149.0714 2540604.3 20
152.0623 1361737.6 11
153.0701 2371337.3 19
154.0658 2121749.3 17
155.0603 1151417.6 9
155.0735 1140374.7 9
156.0683 1049248.9 8
156.0811 3505654.8 28
157.0765 2240166.2 18
157.0892 564678.7 4
158.0843 577352.8 4
158.0965 370291.2 3
159.092 3707861.2 30
160.076 7157437 58
165.0578 359033 2
166.0654 5438755.8 44
167.0607 1515898.3 12
167.0733 5561320.9 45
168.0685 14234428.8 115
169.0642 465229.6 3
169.0763 1821546.5 14
170.0966 576978 4
178.0653 609726.4 4
179.0735 2790734.3 22
180.0812 15441189.1 125
181.0763 8888627.6 72
181.0889 1650506.7 13
182.0843 25259840.7 205
183.0797 2991416 24
183.0921 14415166.4 117
184.0874 11284783 91
184.1 1634551.9 13
185.0714 1143135.6 9
190.0655 1540882.4 12
191.0736 1117214.5 9
192.0685 15257529.1 123
193.0768 355352.5 2
194.0842 650867.5 5
195.0923 4474734.6 36
196.0765 313573.3 2
196.0869 356932.3 2
196.1 3926866.5 31
197.0951 445304.9 3
197.1082 3012036 24
205.0766 13558713.3 110
206.0843 35440149.2 287
207.0922 24206401 196
208.0873 16066104.9 130
208.0998 4814347 39
209.0952 29260908.8 237
222.103 14452881.7 117
223.1109 8213460.3 66
224.1187 97659446.9 793
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