ACCESSION: MSBNK-LCSB-LU111404
RECORD_TITLE: Mepanipyrim; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1114
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9348
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9347
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Mepanipyrim
CH$NAME: 4-methyl-N-phenyl-6-prop-1-ynylpyrimidin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H13N3
CH$EXACT_MASS: 223.1109
CH$SMILES: CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1
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$LINK: CHEBI
6751
CH$LINK: KEGG
C10919
CH$LINK: PUBCHEM
CID:86296
CH$LINK: INCHIKEY
CIFWZNRJIBNXRE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77839
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.957 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 224.1182
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 53835086.40625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-05fr-2950000000-73e13ce2351b5adc9fd6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.46
54.0338 C3H4N+ 1 54.0338 0.18
56.0495 C3H6N+ 1 56.0495 -0.33
63.0229 C5H3+ 1 63.0229 -0.98
65.0385 C5H5+ 1 65.0386 -0.62
66.0338 C4H4N+ 1 66.0338 -0.97
66.0463 C5H6+ 1 66.0464 -1.47
67.029 C3H3N2+ 1 67.0291 -0.86
67.0416 C4H5N+ 1 67.0417 -1.12
67.0541 C5H7+ 1 67.0542 -1.96
68.0494 C4H6N+ 1 68.0495 -0.71
77.0384 C6H5+ 1 77.0386 -2.04
78.0338 C5H4N+ 1 78.0338 0.15
78.0463 C6H6+ 1 78.0464 -1.16
79.0542 C6H7+ 1 79.0542 -0.59
80.0494 C5H6N+ 1 80.0495 -1.03
81.0572 C5H7N+ 1 81.0573 -1.41
82.0527 C4H6N2+ 1 82.0525 1.64
82.0651 C5H8N+ 1 82.0651 -0.44
89.0386 C7H5+ 1 89.0386 -0.2
90.0338 C6H4N+ 1 90.0338 0.11
91.0291 C5H3N2+ 1 91.0291 -0.26
91.0416 C6H5N+ 1 91.0417 -0.29
91.0542 C7H7+ 1 91.0542 -0.07
92.0494 C6H6N+ 1 92.0495 -0.86
93.0447 C5H5N2+ 1 93.0447 -0.06
93.0573 C6H7N+ 1 93.0573 -0.33
94.0651 C6H8N+ 1 94.0651 -0.39
95.0491 C4H5N3+ 1 95.0478 13.91
104.0494 C7H6N+ 1 104.0495 -0.47
105.0447 C6H5N2+ 1 105.0447 -0.11
105.0573 C7H7N+ 1 105.0573 -0.28
106.0651 C7H8N+ 1 106.0651 -0.45
107.0603 C6H7N2+ 1 107.0604 -0.67
107.0729 C7H9N+ 1 107.073 -0.69
108.0679 C6H8N2+ 1 108.0682 -2.67
109.0645 C5H7N3+ 1 109.0634 9.25
115.0542 C9H7+ 1 115.0542 -0.23
116.0495 C8H6N+ 1 116.0495 0.37
117.0572 C8H7N+ 1 117.0573 -0.77
118.0526 C7H6N2+ 1 118.0525 0.08
118.065 C8H8N+ 1 118.0651 -0.72
119.0604 C7H7N2+ 1 119.0604 -0.14
120.0681 C7H8N2+ 1 120.0682 -0.93
121.076 C7H9N2+ 1 121.076 -0.45
128.0493 C9H6N+ 1 128.0495 -1.39
128.062 C10H8+ 1 128.0621 -0.22
129.0449 C8H5N2+ 1 129.0447 1.27
129.0698 C10H9+ 1 129.0699 -0.91
130.0396 C7H4N3+ 1 130.04 -2.57
130.0525 C8H6N2+ 1 130.0525 -0.6
130.065 C9H8N+ 1 130.0651 -0.73
131.0603 C8H7N2+ 1 131.0604 -0.45
132.0681 C8H8N2+ 1 132.0682 -0.42
132.0803 C9H10N+ 1 132.0808 -3.79
133.0758 C8H9N2+ 1 133.076 -1.65
133.0885 C9H11N+ 1 133.0886 -1.1
139.0541 C11H7+ 1 139.0542 -1.05
140.0494 C10H6N+ 1 140.0495 -0.56
141.0693 C11H9+ 1 141.0699 -4.02
142.0651 C10H8N+ 1 142.0651 0.02
143.0603 C9H7N2+ 1 143.0604 -0.25
143.073 C10H9N+ 1 143.073 0.15
144.0681 C9H8N2+ 1 144.0682 -0.76
145.0759 C9H9N2+ 1 145.076 -0.84
146.0711 C8H8N3+ 1 146.0713 -1.21
147.079 C8H9N3+ 1 147.0791 -0.76
148.0868 C8H10N3+ 1 148.0869 -1.15
148.1121 C10H14N+ 1 148.1121 -0.15
152.0618 C12H8+ 1 152.0621 -1.8
153.0697 C12H9+ 1 153.0699 -0.97
154.0652 C11H8N+ 1 154.0651 0.17
155.0604 C10H7N2+ 1 155.0604 0.31
155.073 C11H9N+ 1 155.073 0.59
156.0684 C10H8N2+ 1 156.0682 1.02
156.0807 C11H10N+ 1 156.0808 -0.47
157.0759 C10H9N2+ 1 157.076 -0.52
157.0885 C11H11N+ 1 157.0886 -0.44
158.084 C10H10N2+ 1 158.0838 0.96
159.0915 C10H11N2+ 1 159.0917 -0.85
166.0651 C12H8N+ 1 166.0651 0.02
167.0607 C11H7N2+ 1 167.0604 1.7
167.0727 C12H9N+ 1 167.073 -1.24
168.0682 C11H8N2+ 1 168.0682 -0.28
169.0643 C10H7N3+ 1 169.0634 4.81
169.0759 C11H9N2+ 1 169.076 -0.63
170.0963 C12H12N+ 1 170.0964 -0.71
178.0656 C13H8N+ 1 178.0651 2.45
179.0729 C13H9N+ 1 179.073 -0.44
180.0807 C13H10N+ 1 180.0808 -0.42
181.0759 C12H9N2+ 1 181.076 -0.55
181.0886 C13H11N+ 1 181.0886 0.03
182.0839 C12H10N2+ 1 182.0838 0.06
183.0794 C11H9N3+ 1 183.0791 1.68
183.0916 C12H11N2+ 1 183.0917 -0.17
184.0869 C11H10N3+ 1 184.0869 -0.13
184.0993 C12H12N2+ 1 184.0995 -0.98
190.065 C14H8N+ 1 190.0651 -0.45
191.0725 C14H9N+ 1 191.073 -2.26
192.068 C13H8N2+ 1 192.0682 -0.78
193.0763 C13H9N2+ 1 193.076 1.46
194.0711 C12H8N3+ 1 194.0713 -1.1
194.0838 C13H10N2+ 1 194.0838 -0.33
195.0916 C13H11N2+ 1 195.0917 -0.62
196.0896 C12H10N3+ 1 196.0869 13.58
196.0998 C13H12N2+ 1 196.0995 1.59
197.0961 C12H11N3+ 1 197.0947 6.65
197.1072 C13H13N2+ 1 197.1073 -0.57
198.1027 C12H12N3+ 1 198.1026 0.78
205.076 C14H9N2+ 1 205.076 -0.13
206.0838 C14H10N2+ 1 206.0838 -0.18
207.0916 C14H11N2+ 1 207.0917 -0.37
208.0868 C13H10N3+ 1 208.0869 -0.48
208.0993 C14H12N2+ 1 208.0995 -0.94
209.0947 C13H11N3+ 1 209.0947 -0.45
221.0948 C14H11N3+ 1 221.0947 0.06
222.1025 C14H12N3+ 1 222.1026 -0.53
223.1103 C14H13N3+ 1 223.1104 -0.5
224.1181 C14H14N3+ 1 224.1182 -0.54
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
53.0386 169818.5 21
54.0338 28831.7 3
56.0495 13141.1 1
63.0229 72678 9
65.0385 503487.3 64
66.0338 344014 44
66.0463 18564.9 2
67.029 124503.9 15
67.0416 32252.7 4
67.0541 60859 7
68.0494 58382.6 7
77.0384 211643.7 27
78.0338 15032.5 1
78.0463 52380.9 6
79.0542 1559215.4 199
80.0494 452009.9 57
81.0572 40511.8 5
82.0527 10729.4 1
82.0651 198964.2 25
89.0386 39265.5 5
90.0338 384755.5 49
91.0291 10129.2 1
91.0416 27939.9 3
91.0542 90152.4 11
92.0494 141801.8 18
93.0447 17437.7 2
93.0573 189240.9 24
94.0651 890799.1 114
95.0491 661371.4 84
104.0494 1719306 220
105.0447 318080.1 40
105.0573 34100.3 4
106.0651 4860683 623
107.0603 365073.6 46
107.0729 192392.1 24
108.0679 13039.5 1
109.0645 10653.6 1
115.0542 267747.7 34
116.0495 66812.9 8
117.0572 77999.2 9
118.0526 60849.7 7
118.065 320523.3 41
119.0604 691805.1 88
120.0681 10859.7 1
121.076 1244141.9 159
128.0493 25584.6 3
128.062 21698.6 2
129.0449 20007.3 2
129.0698 89616.7 11
130.0396 9687.2 1
130.0525 18998.5 2
130.065 80642.1 10
131.0603 1649109.5 211
132.0681 466059.5 59
132.0803 53861.5 6
133.0758 13016.7 1
133.0885 77802.4 9
139.0541 58392.4 7
140.0494 139835.9 17
141.0693 12141.8 1
142.0651 661679.9 84
143.0603 771913.1 98
143.073 102045 13
144.0681 14966.9 1
145.0759 31022.8 3
146.0711 75463 9
147.079 289915.9 37
148.0868 31231.7 4
148.1121 81996.3 10
152.0618 24652.2 3
153.0697 61413 7
154.0652 47531.4 6
155.0604 37619.6 4
155.073 13535.9 1
156.0684 18504.9 2
156.0807 137791.1 17
157.0759 62566 8
157.0885 27389.5 3
158.084 26580.3 3
159.0915 150815.5 19
166.0651 298214.4 38
167.0607 67689 8
167.0727 186253.7 23
168.0682 486097.5 62
169.0643 23403.3 2
169.0759 60947.3 7
170.0963 23579.3 3
178.0656 14378.9 1
179.0729 43510.4 5
180.0807 534490.4 68
181.0759 190675 24
181.0886 44012.1 5
182.0839 770778.3 98
183.0794 56826.9 7
183.0916 838185.7 107
184.0869 441576.3 56
184.0993 73853.2 9
190.065 66690.1 8
191.0725 46587.2 5
192.068 444943.6 57
193.0763 15269.1 1
194.0711 14015.9 1
194.0838 22857.4 2
195.0916 160772.8 20
196.0896 13207.1 1
196.0998 86560.2 11
197.0961 21314.6 2
197.1072 152270 19
198.1027 14286.7 1
205.076 223536.5 28
206.0838 994923.2 127
207.0916 1012999.1 129
208.0868 535287.7 68
208.0993 192557.9 24
209.0947 1485914.5 190
221.0948 17868.8 2
222.1025 438336.8 56
223.1103 353456.5 45
224.1181 7793427 999
//
