ACCESSION: MSBNK-LCSB-LU029204
RECORD_TITLE: CP-642931; 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 292
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5487
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5486
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: CP-642931
CH$NAME: (1R)-1-[4-[(2R,6S)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H25N7O
CH$EXACT_MASS: 343.2121
CH$SMILES: C[C@@H](O)C1=NC(=CC=N1)N1[C@@H](C)CN(C[C@H]1C)C1=NC(C)=NC(C)=N1
CH$IUPAC: InChI=1S/C17H25N7O/c1-10-8-23(17-20-13(4)19-14(5)21-17)9-11(2)24(10)15-6-7-18-16(22-15)12(3)25/h6-7,10-12,25H,8-9H2,1-5H3/t10-,11+,12-/m1/s1
CH$LINK: PUBCHEM
CID:10132209
CH$LINK: INCHIKEY
FTEQMUXMWCGJAF-GRYCIOLGSA-N
CH$LINK: CHEMSPIDER
8307724
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 10.435 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 344.2193
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23974339.25
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: splash10-0bt9-2920000000-7b9c61fe8bfe6d701b57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 1.55
53.0022 C3HO+ 1 53.0022 1.05
53.0386 C4H5+ 1 53.0386 0.89
54.0337 C3H4N+ 1 54.0338 -1.75
55.029 C2H3N2+ 1 55.0291 -1.04
55.0542 C4H7+ 1 55.0542 -1.27
56.0495 C3H6N+ 1 56.0495 -0.23
58.0651 C3H8N+ 1 58.0651 -0.45
65.0385 C5H5+ 1 65.0386 -1.36
67.029 C3H3N2+ 1 67.0291 -1.36
67.0417 C4H5N+ 1 67.0417 0.19
67.0541 C5H7+ 1 67.0542 -1.67
68.0494 C4H6N+ 1 68.0495 -0.99
69.0447 C3H5N2+ 1 69.0447 -0.87
69.0698 C5H9+ 1 69.0699 -1.06
70.0651 C4H8N+ 1 70.0651 -1.04
78.0338 C5H4N+ 1 78.0338 -0.77
79.0541 C6H7+ 1 79.0542 -1.05
80.0494 C5H6N+ 1 80.0495 -0.73
81.0447 C4H5N2+ 1 81.0447 -0.65
81.0698 C6H9+ 1 81.0699 -0.53
82.0651 C5H8N+ 1 82.0651 -0.6
83.0603 C4H7N2+ 1 83.0604 -0.79
84.0556 C3H6N3+ 1 84.0556 -0.23
84.0807 C5H10N+ 1 84.0808 -0.66
91.0542 C7H7+ 1 91.0542 -0.09
92.0494 C6H6N+ 1 92.0495 -0.45
93.0448 C5H5N2+ 1 93.0447 0.68
93.0576 C6H7N+ 1 93.0573 2.86
93.0699 C7H9+ 1 93.0699 0.12
94.0651 C6H8N+ 1 94.0651 -0.4
95.0491 C6H7O+ 2 95.0491 -0.14
95.0603 C5H7N2+ 1 95.0604 -0.89
95.073 C6H9N+ 1 95.073 0.04
96.0555 C4H6N3+ 1 96.0556 -1.46
96.0807 C6H10N+ 1 96.0808 -0.57
97.076 C5H9N2+ 1 97.076 -0.42
97.0885 C6H11N+ 1 97.0886 -1.32
98.0964 C6H12N+ 1 98.0964 -0.57
103.054 C8H7+ 1 103.0542 -2.48
105.0447 C6H5N2+ 1 105.0447 -0.2
106.0651 C7H8N+ 1 106.0651 -0.33
107.0603 C6H7N2+ 1 107.0604 -0.4
108.0555 C5H6N3+ 2 108.0556 -0.68
108.0682 C6H8N2+ 1 108.0682 -0.08
108.0807 C7H10N+ 1 108.0808 -0.74
109.076 C6H9N2+ 1 109.076 -0.32
110.06 C6H8NO+ 2 110.06 -0.78
110.0712 C5H8N3+ 2 110.0713 -0.81
110.0837 C6H10N2+ 1 110.0838 -1.11
110.0965 C7H12N+ 1 110.0964 0.94
111.0916 C6H11N2+ 1 111.0917 -0.79
118.0651 C8H8N+ 1 118.0651 -0.22
119.0604 C7H7N2+ 1 119.0604 0.16
120.0559 C6H6N3+ 2 120.0556 2.31
120.0683 C7H8N2+ 1 120.0682 0.64
120.0808 C8H10N+ 1 120.0808 -0.08
121.076 C7H9N2+ 1 121.076 -0.4
122.0712 C6H8N3+ 2 122.0713 -0.53
123.0916 C7H11N2+ 1 123.0917 -0.7
124.0758 C7H10NO+ 2 124.0757 0.48
124.0869 C6H10N3+ 2 124.0869 -0.58
125.0709 C6H9N2O+ 2 125.0709 -0.02
125.0821 C5H9N4+ 2 125.0822 -0.4
126.0423 C3H4N5O+ 1 126.041 9.64
126.0662 C5H8N3O+ 2 126.0662 0.34
132.0682 C8H8N2+ 1 132.0682 -0.04
133.0634 C7H7N3+ 2 133.0634 -0.23
133.0759 C8H9N2+ 1 133.076 -0.71
134.0712 C7H8N3+ 2 134.0713 -0.43
135.0916 C8H11N2+ 1 135.0917 -0.65
136.0869 C7H10N3+ 2 136.0869 -0.16
136.0994 C8H12N2+ 1 136.0995 -0.96
137.0821 C6H9N4+ 2 137.0822 -0.45
137.1073 C8H13N2+ 1 137.1073 0.18
138.1025 C7H12N3+ 2 138.1026 -0.55
140.0819 C6H10N3O+ 2 140.0818 0.75
140.1181 C7H14N3+ 2 140.1182 -1.16
142.0974 C6H12N3O+ 2 142.0975 -0.3
145.0758 C9H9N2+ 1 145.076 -1.38
146.0712 C8H8N3+ 2 146.0713 -0.4
146.0834 C9H10N2+ 1 146.0838 -3.13
147.0665 C7H7N4+ 2 147.0665 -0.25
147.0791 C8H9N3+ 2 147.0791 -0.27
147.0916 C9H11N2+ 1 147.0917 -0.81
148.0868 C8H10N3+ 2 148.0869 -0.97
149.0822 C7H9N4+ 2 149.0822 -0.01
149.0947 C8H11N3+ 2 149.0947 -0.64
150.1026 C8H12N3+ 2 150.1026 -0.01
151.0979 C7H11N4+ 2 151.0978 0.74
159.0915 C10H11N2+ 1 159.0917 -1.41
160.0868 C9H10N3+ 2 160.0869 -0.79
161.1072 C10H13N2+ 1 161.1073 -0.69
162.1025 C9H12N3+ 2 162.1026 -0.56
163.0978 C8H11N4+ 2 163.0978 -0.42
164.1182 C9H14N3+ 2 164.1182 -0.42
165.1134 C8H13N4+ 2 165.1135 -0.66
172.0866 C10H10N3+ 2 172.0869 -1.96
174.1026 C10H12N3+ 2 174.1026 0.29
175.0978 C9H11N4+ 2 175.0978 -0.37
176.1181 C10H14N3+ 2 176.1182 -0.46
177.1132 C9H13N4+ 2 177.1135 -1.37
180.113 C9H14N3O+ 2 180.1131 -0.58
186.1028 C11H12N3+ 2 186.1026 1.38
187.0977 C10H11N4+ 2 187.0978 -0.87
187.1096 C11H13N3+ 2 187.1104 -4.31
189.1134 C10H13N4+ 2 189.1135 -0.34
191.129 C10H15N4+ 2 191.1291 -0.45
192.1242 C9H14N5+ 2 192.1244 -1.12
202.1338 C12H16N3+ 2 202.1339 -0.25
203.129 C11H15N4+ 2 203.1291 -0.81
205.1447 C11H17N4+ 2 205.1448 -0.53
206.1398 C10H16N5+ 2 206.14 -0.93
217.1444 C12H17N4+ 2 217.1448 -1.9
220.1439 C12H18N3O+ 2 220.1444 -2.26
221.1402 C11H17N4O+ 2 221.1397 2.2
226.1081 C12H12N5+ 2 226.1087 -2.96
229.1195 C11H13N6+ 2 229.1196 -0.71
243.1356 C12H15N6+ 2 243.1353 1.4
244.1556 C13H18N5+ 2 244.1557 -0.41
268.1557 C15H18N5+ 2 268.1557 0.19
269.1503 C14H17N6+ 2 269.1509 -2.44
326.2085 C17H24N7+ 1 326.2088 -0.91
344.2185 C17H26N7O+ 1 344.2193 -2.3
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
52.0183 4932.5 1
53.0022 15669.6 4
53.0386 13184.9 3
54.0337 33884 9
55.029 69802.3 18
55.0542 42415.7 11
56.0495 602438.9 160
58.0651 36680.8 9
65.0385 7939.4 2
67.029 92241.8 24
67.0417 15534.1 4
67.0541 11812.4 3
68.0494 153039.5 40
69.0447 166739 44
69.0698 32674.8 8
70.0651 43842.3 11
78.0338 11425.8 3
79.0541 211939.4 56
80.0494 102880.1 27
81.0447 141600.5 37
81.0698 381731.9 101
82.0651 554478.1 147
83.0603 945894.8 251
84.0556 23362.7 6
84.0807 174498 46
91.0542 6038.9 1
92.0494 21006.2 5
93.0448 5757.8 1
93.0576 5663.5 1
93.0699 21621.1 5
94.0651 157707.4 41
95.0491 11601.5 3
95.0603 81193.1 21
95.073 12811.1 3
96.0555 31971.1 8
96.0807 220683.6 58
97.076 111086.2 29
97.0885 8867.9 2
98.0964 138435.3 36
103.054 4085.2 1
105.0447 179470.1 47
106.0651 158832.6 42
107.0603 120154 31
108.0555 409399 109
108.0682 48186.5 12
108.0807 150147.8 39
109.076 342717.1 91
110.06 10172.7 2
110.0712 78154.3 20
110.0837 28507.3 7
110.0965 24775.8 6
111.0916 106224.1 28
118.0651 49077 13
119.0604 22533.8 6
120.0559 6326.5 1
120.0683 17908.8 4
120.0808 40286.3 10
121.076 439360.8 116
122.0712 432360.7 115
123.0916 799305.2 212
124.0758 204612.4 54
124.0869 527032.6 140
125.0709 21705.8 5
125.0821 152385.1 40
126.0423 6195.4 1
126.0662 12690.3 3
132.0682 17352.4 4
133.0634 87716.4 23
133.0759 23761.3 6
134.0712 336944.9 89
135.0916 980204.7 261
136.0869 424048.4 112
136.0994 98695.8 26
137.0821 276413.6 73
137.1073 135920.1 36
138.1025 127382.2 33
140.0819 16281.1 4
140.1181 29350.9 7
142.0974 61797 16
145.0758 32452.8 8
146.0712 50309.2 13
146.0834 7510.6 1
147.0665 188556.2 50
147.0791 246044.8 65
147.0916 176002.2 46
148.0868 59195.8 15
149.0822 138511.7 36
149.0947 118298 31
150.1026 19991.4 5
151.0979 20060.9 5
159.0915 7153.5 1
160.0868 51881.7 13
161.1072 32958.9 8
162.1025 3000679 799
163.0978 102915.4 27
164.1182 1173766.8 312
165.1134 1290828.6 343
172.0866 8915.8 2
174.1026 5724.1 1
175.0978 6639.8 1
176.1181 163113.6 43
177.1132 20653 5
180.113 135106.8 35
186.1028 6165.3 1
187.0977 18725.2 4
187.1096 9152.9 2
189.1134 12358 3
191.129 11655.7 3
192.1242 54648 14
202.1338 447864.9 119
203.129 23847 6
205.1447 3751568.8 999
206.1398 7667.6 2
217.1444 14059.1 3
220.1439 37150.3 9
221.1402 4419.2 1
226.1081 6002.4 1
229.1195 67881.4 18
243.1356 4575.8 1
244.1556 90268.1 24
268.1557 27216.9 7
269.1503 24346.8 6
326.2085 119385.6 31
344.2185 14281.7 3
//
