ACCESSION: MSBNK-Eawag-EQ306206
RECORD_TITLE: Mepanipyrim; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0a4i-6920000000-bdd6398ff1aaa8449127
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 3.6
53.0388 C4H5+ 1 53.0386 4.02
63.0231 C5H3+ 1 63.0229 2.44
65.0387 C5H5+ 1 65.0386 2.36
66.034 C4H4N+ 1 66.0338 2.19
67.0292 C3H3N2+ 1 67.0291 2.17
67.0417 C4H5N+ 1 67.0417 1.48
67.0543 C5H7+ 1 67.0542 1.84
68.0496 C4H6N+ 1 68.0495 2.42
70.0653 C4H8N+ 1 70.0651 2.35
77.0387 C6H5+ 1 77.0386 1.73
78.034 C5H4N+ 1 78.0338 2.88
78.0466 C6H6+ 1 78.0464 2.16
79.0544 C6H7+ 1 79.0542 2.19
80.0496 C5H6N+ 1 80.0495 2.18
81.0336 C5H5O+ 1 81.0335 1.59
81.0575 C5H7N+ 1 81.0573 1.97
82.0653 C5H8N+ 1 82.0651 2
89.0387 C7H5+ 1 89.0386 1.5
90.034 C6H4N+ 1 90.0338 2.05
91.0293 C5H3N2+ 1 91.0291 3.03
91.0419 C6H5N+ 1 91.0417 2.41
91.0544 C7H7+ 1 91.0542 2.12
92.0496 C6H6N+ 1 92.0495 1.89
93.0575 C6H7N+ 1 93.0573 1.6
94.0653 C6H8N+ 1 94.0651 2.17
95.0493 C6H7O+ 1 95.0491 2.09
96.0446 C5H6NO+ 1 96.0444 2.18
103.0419 C7H5N+ 1 103.0417 2.42
103.0546 C8H7+ 1 103.0542 3.33
104.0497 C7H6N+ 1 104.0495 2.25
105.045 C6H5N2+ 1 105.0447 2.34
105.0575 C7H7N+ 1 105.0573 1.61
106.0654 C7H8N+ 1 106.0651 2.3
107.0606 C6H7N2+ 1 107.0604 2.1
107.0733 C7H9N+ 1 107.073 3.36
114.034 C8H4N+ 1 114.0338 1.53
115.0544 C9H7+ 1 115.0542 1.85
116.0496 C8H6N+ 1 116.0495 1.42
117.0574 C8H7N+ 1 117.0573 1.19
118.0527 C7H6N2+ 1 118.0525 1.61
118.0653 C8H8N+ 1 118.0651 1.39
119.0606 C7H7N2+ 1 119.0604 2.14
120.0447 C7H6NO+ 1 120.0444 2.33
121.0763 C7H9N2+ 1 121.076 1.86
122.0602 C7H8NO+ 1 122.06 1.72
124.0759 C7H10NO+ 1 124.0757 1.77
128.0497 C9H6N+ 1 128.0495 1.52
129.0449 C8H5N2+ 1 129.0447 1.44
129.0702 C10H9+ 1 129.0699 2.27
130.0403 C7H4N3+ 1 130.04 2.43
130.053 C8H6N2+ 1 130.0525 3.62
130.0655 C9H8N+ 1 130.0651 2.8
131.0607 C8H7N2+ 1 131.0604 2.25
132.0685 C8H8N2+ 1 132.0682 2.5
139.0544 C11H7+ 1 139.0542 1.32
139.0869 C7H11N2O+ 1 139.0866 2.16
140.0497 C10H6N+ 1 140.0495 1.89
141.0576 C10H7N+ 1 141.0573 2.05
142.0655 C10H8N+ 1 142.0651 2.78
143.0607 C9H7N2+ 1 143.0604 2.55
143.0732 C10H9N+ 1 143.073 1.88
146.0607 C9H8NO+ 1 146.06 4.24
146.0716 C8H8N3+ 1 146.0713 1.96
147.0795 C8H9N3+ 1 147.0791 2.73
148.0873 C8H10N3+ 1 148.0869 2.27
149.0712 C8H9N2O+ 1 149.0709 2.08
152.0623 C12H8+ 1 152.0621 1.5
153.0702 C12H9+ 1 153.0699 2.31
154.0658 C11H8N+ 1 154.0651 4.31
155.0606 C10H7N2+ 1 155.0604 1.26
155.0732 C11H9N+ 1 155.073 1.48
156.0686 C10H8N2+ 1 156.0682 2.69
156.0813 C11H10N+ 1 156.0808 3.29
157.0764 C10H9N2+ 1 157.076 2.58
158.0844 C10H10N2+ 1 158.0838 3.23
159.0922 C10H11N2+ 1 159.0917 3.3
160.0762 C10H10NO+ 1 160.0757 2.87
165.0578 C12H7N+ 1 165.0573 3.21
166.0655 C12H8N+ 1 166.0651 2.37
167.0612 C11H7N2+ 1 167.0604 4.88
167.0732 C12H9N+ 1 167.073 1.49
168.0685 C11H8N2+ 1 168.0682 2.08
169.064 C10H7N3+ 1 169.0634 3.08
169.0764 C11H9N2+ 1 169.076 2.22
170.0845 C11H10N2+ 1 170.0838 3.76
170.097 C12H12N+ 1 170.0964 3.32
178.0655 C13H8N+ 1 178.0651 1.93
179.0608 C12H7N2+ 1 179.0604 2.15
179.0733 C13H9N+ 1 179.073 2.01
180.0811 C13H10N+ 1 180.0808 1.91
181.0764 C12H9N2+ 1 181.076 2.13
181.0892 C13H11N+ 1 181.0886 3.31
182.0843 C12H10N2+ 1 182.0838 2.58
183.0797 C11H9N3+ 1 183.0791 3.12
183.0921 C12H11N2+ 1 183.0917 2.49
184.0874 C11H10N3+ 1 184.0869 2.75
185.0717 C11H9N2O+ 1 185.0709 3.89
190.0656 C14H8N+ 1 190.0651 2.55
191.0737 C14H9N+ 1 191.073 3.87
192.0686 C13H8N2+ 1 192.0682 2.29
193.0762 C13H9N2+ 1 193.076 0.96
194.0842 C13H10N2+ 1 194.0838 2.01
195.0921 C13H11N2+ 1 195.0917 2.23
196.0753 C13H10NO+ 2 196.0757 -1.89
196.0873 C12H10N3+ 1 196.0869 1.87
196.1001 C13H12N2+ 1 196.0995 3.21
197.0951 C12H11N3+ 1 197.0947 1.63
197.1077 C13H13N2+ 1 197.1073 1.65
205.0765 C14H9N2+ 1 205.076 2.46
206.0843 C14H10N2+ 1 206.0838 2.23
207.0922 C14H11N2+ 1 207.0917 2.49
208.0874 C13H10N3+ 1 208.0869 2.38
208.0992 C14H12N2+ 1 208.0995 -1.44
209.0953 C13H11N3+ 1 209.0947 2.78
222.1031 C14H12N3+ 1 222.1026 2.41
223.111 C14H13N3+ 1 223.1104 2.69
224.1187 C14H14N3+ 1 224.1182 1.99
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
51.0231 575182.6 6
53.0388 2614361.4 28
63.0231 10133449.3 109
65.0387 17576826.3 190
66.034 30154747.1 326
66.0466 1774935.984 19
67.0292 15881270.7 172
67.0417 3215380.6 34
67.0543 4516274.2 48
68.0496 1498009.6 16
70.0653 253515 2
77.0387 18438312.4 199
78.034 2179154.7 23
78.0466 3625805.3 39
79.0544 48415430.2 524
80.0496 17926054.6 194
81.0336 1046085.7 11
81.0575 2062253.4 22
82.0653 2319551.5 25
89.0387 3858820.5 41
90.034 16170669.9 175
91.0293 1263788.7 13
91.0419 2855477.6 30
91.0544 5358398.2 58
92.0496 8513327.2 92
93.0575 11514234.3 124
94.0653 23838417.8 258
95.0493 79837150.9 865
96.0446 6620541.9 71
103.0419 1263304.2 13
103.0546 402813.5 4
104.0497 44785597.4 485
105.045 21663002.7 234
105.0575 2098155.2 22
106.0654 92180502.1 999
107.0606 6464013.7 70
107.0733 2495769.9 27
114.034 327761.2 3
115.0544 13479509.2 146
116.0496 5673306.6 61
117.0574 3011727.3 32
118.0527 1856379.7 20
118.0653 7935337.3 85
119.0606 20691335.6 224
120.0447 1717261.1 18
120.0686 1056872.617 11
121.0763 13014276.2 141
122.0602 3268085.8 35
124.0759 547850.2 5
128.0497 1729898.5 18
128.0621 1110572.523 12
129.0449 1541853.7 16
129.0702 2105743.1 22
130.0403 1930530.7 20
130.053 403220.1 4
130.0655 2080199.8 22
131.0607 16579396.1 179
132.0685 5545050.3 60
139.0544 3217077.7 34
139.0869 2218113.4 24
140.0497 11356021.3 123
141.0576 1445836.1 15
142.0655 12372374 134
143.0607 19057011.3 206
143.0732 1869520.8 20
146.0607 450387.6 4
146.0716 2005204.9 21
147.0795 5303008.1 57
148.0873 307926.4 3
149.0712 463354.4 5
152.0623 3434392.4 37
153.0702 2418307.6 26
154.0658 2151178.2 23
155.0606 1294295 14
155.0732 1528819 16
156.0686 1615027.8 17
156.0813 2252432.1 24
157.0764 1981382.9 21
158.0844 760804.4 8
159.0922 1414286.5 15
160.0762 2367609.7 25
165.0578 1087985.2 11
166.0655 4462644.6 48
167.0612 2120175.9 22
167.0732 4982525.1 53
168.0685 15665709.7 169
169.064 1165417.8 12
169.0764 1418179.7 15
170.0845 376241.5 4
170.097 346537.2 3
178.0655 1678396.1 18
179.0608 979200.6 10
179.0733 4358262.2 47
180.0811 10866176.6 117
181.0764 15351026.2 166
181.0892 1606407.3 17
182.0843 19031718.6 206
183.0684 1175910.949 12
183.0797 3783197.9 41
183.0921 7502683.5 81
184.0874 4393462 47
185.0717 494612.5 5
190.0656 1826438.2 19
191.0608 1046679.345 11
191.0737 514102.7 5
192.0686 12046866.2 130
193.0762 1057095.3 11
194.0842 630863.3 6
195.0921 4865058 52
196.0753 290412.7 3
196.0873 504825.7 5
196.1001 2098990.4 22
197.0951 317484.6 3
197.1077 1134831.1 12
205.0765 26981888.3 292
206.0843 29171406.3 316
207.0799 2477604.375 26
207.0922 9644259.9 104
208.0874 15607973.1 169
208.0992 1517090.7 16
209.0953 13606684.3 147
221.0954 2855074.619 30
222.1031 13041728.9 141
223.111 3496624.6 37
224.1187 14422543.2 156
//
