ACCESSION: MSBNK-LCSB-LU029205
RECORD_TITLE: CP-642931; LC-ESI-QFT; MS2; CE: 75; 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 5458
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5457
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 25899505.5
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: splash10-053r-6900000000-806e8e77afae55152e97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.23
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.32
54.0338 C3H4N+ 1 54.0338 0.16
55.0291 C2H3N2+ 1 55.0291 0.21
55.0542 C4H7+ 1 55.0542 0.39
56.0495 C3H6N+ 1 56.0495 0.31
57.0447 C2H5N2+ 1 57.0447 -0.43
57.0573 C3H7N+ 1 57.0573 0.52
58.0651 C3H8N+ 1 58.0651 -0.12
65.0385 C5H5+ 1 65.0386 -0.42
66.0338 C4H4N+ 1 66.0338 -0.9
66.0464 C5H6+ 1 66.0464 0.68
67.029 C3H3N2+ 1 67.0291 -0.45
67.0416 C4H5N+ 1 67.0417 -0.49
67.0542 C5H7+ 1 67.0542 -0.42
68.0368 C3H4N2+ 1 68.0369 -0.83
68.0494 C4H6N+ 1 68.0495 -0.54
69.0447 C3H5N2+ 1 69.0447 -0.43
69.0698 C5H9+ 1 69.0699 -0.84
70.0651 C4H8N+ 1 70.0651 -0.71
78.0338 C5H4N+ 1 78.0338 0.3
79.029 C4H3N2+ 1 79.0291 -0.69
79.0542 C6H7+ 1 79.0542 -0.37
80.0495 C5H6N+ 1 80.0495 -0.16
81.0447 C4H5N2+ 1 81.0447 0.1
81.0574 C5H7N+ 1 81.0573 1.2
81.0699 C6H9+ 1 81.0699 -0.16
82.0651 C5H8N+ 1 82.0651 -0.05
83.0604 C4H7N2+ 1 83.0604 -0.24
84.0557 C3H6N3+ 2 84.0556 1.31
84.0808 C5H10N+ 1 84.0808 0.15
91.0543 C7H7+ 1 91.0542 0.92
92.0495 C6H6N+ 1 92.0495 -0.12
93.0447 C5H5N2+ 1 93.0447 -0.14
93.0575 C6H7N+ 1 93.0573 1.63
93.0699 C7H9+ 1 93.0699 0.45
94.04 C4H4N3+ 2 94.04 0.72
94.0651 C6H8N+ 1 94.0651 0.17
95.0493 C6H7O+ 1 95.0491 1.15
95.0604 C5H7N2+ 1 95.0604 0.31
95.0729 C6H9N+ 1 95.073 -0.44
96.0444 C5H6NO+ 2 96.0444 0.4
96.0556 C4H6N3+ 2 96.0556 0.05
96.0808 C6H10N+ 1 96.0808 -0.01
97.0761 C5H9N2+ 1 97.076 0.6
97.0886 C6H11N+ 1 97.0886 -0.22
98.0964 C6H12N+ 1 98.0964 -0.02
103.0542 C8H7+ 1 103.0542 -0.12
104.0495 C7H6N+ 1 104.0495 -0.12
105.0448 C6H5N2+ 1 105.0447 0.31
106.0525 C6H6N2+ 1 106.0525 -0.88
106.0651 C7H8N+ 1 106.0651 0.1
107.0604 C6H7N2+ 1 107.0604 0.17
108.0556 C5H6N3+ 2 108.0556 0.09
108.0682 C6H8N2+ 1 108.0682 -0.29
108.0808 C7H10N+ 1 108.0808 -0.03
109.0761 C6H9N2+ 1 109.076 0.31
110.0601 C6H8NO+ 2 110.06 0.54
110.0713 C5H8N3+ 2 110.0713 -0.05
110.0838 C6H10N2+ 1 110.0838 -0.35
110.0964 C7H12N+ 1 110.0964 -0.03
111.0553 C5H7N2O+ 2 111.0553 0.25
111.0916 C6H11N2+ 1 111.0917 -0.24
112.0504 C4H6N3O+ 2 112.0505 -1.39
117.0572 C8H7N+ 1 117.0573 -0.71
118.0651 C8H8N+ 1 118.0651 0.04
119.0605 C7H7N2+ 1 119.0604 0.99
120.056 C6H6N3+ 2 120.0556 3.08
120.0683 C7H8N2+ 1 120.0682 0.83
120.0808 C8H10N+ 1 120.0808 0.04
121.076 C7H9N2+ 1 121.076 0.1
122.0713 C6H8N3+ 2 122.0713 0.15
122.084 C7H10N2+ 1 122.0838 1.01
123.0792 C6H9N3+ 2 123.0791 0.81
123.0917 C7H11N2+ 1 123.0917 -0.15
124.0758 C7H10NO+ 2 124.0757 0.79
124.0869 C6H10N3+ 2 124.0869 0.09
125.071 C6H9N2O+ 2 125.0709 0.59
125.0822 C5H9N4+ 2 125.0822 0.02
126.0423 C3H4N5O+ 1 126.041 9.95
126.0663 C5H8N3O+ 2 126.0662 0.76
132.0558 C7H6N3+ 2 132.0556 1.36
132.0681 C8H8N2+ 1 132.0682 -0.39
133.0636 C7H7N3+ 2 133.0634 0.92
133.076 C8H9N2+ 1 133.076 -0.25
134.0713 C7H8N3+ 2 134.0713 0.14
135.0917 C8H11N2+ 1 135.0917 -0.09
136.087 C7H10N3+ 2 136.0869 0.29
136.0994 C8H12N2+ 1 136.0995 -0.4
137.0822 C6H9N4+ 2 137.0822 0.33
137.0949 C7H11N3+ 2 137.0947 1.31
137.1073 C8H13N2+ 1 137.1073 -0.04
138.0428 C4H4N5O+ 1 138.041 13.03
138.1025 C7H12N3+ 2 138.1026 -0.22
140.0819 C6H10N3O+ 2 140.0818 0.43
140.1182 C7H14N3+ 2 140.1182 -0.4
142.0975 C6H12N3O+ 2 142.0975 0.35
145.076 C9H9N2+ 1 145.076 -0.22
146.0713 C8H8N3+ 2 146.0713 0.23
146.0839 C9H10N2+ 1 146.0838 0.11
147.0667 C7H7N4+ 2 147.0665 0.99
147.0791 C8H9N3+ 2 147.0791 0.14
147.0916 C9H11N2+ 1 147.0917 -0.7
148.0869 C8H10N3+ 2 148.0869 -0.04
149.0822 C7H9N4+ 2 149.0822 0.51
149.0947 C8H11N3+ 2 149.0947 -0.33
150.1028 C8H12N3+ 2 150.1026 1.42
151.0978 C7H11N4+ 2 151.0978 -0.17
159.0912 C10H11N2+ 1 159.0917 -2.75
160.0871 C9H10N3+ 2 160.0869 1.02
161.1073 C10H13N2+ 1 161.1073 0.07
162.1026 C9H12N3+ 2 162.1026 -0.08
163.0979 C8H11N4+ 2 163.0978 0.51
164.1182 C9H14N3+ 2 164.1182 0.14
165.1135 C8H13N4+ 2 165.1135 -0.01
172.0869 C10H10N3+ 2 172.0869 -0.36
174.1025 C10H12N3+ 2 174.1026 -0.5
175.0977 C9H11N4+ 2 175.0978 -0.64
176.1183 C10H14N3+ 2 176.1182 0.5
177.1135 C9H13N4+ 2 177.1135 0.27
180.1133 C9H14N3O+ 2 180.1131 0.94
186.1027 C11H12N3+ 2 186.1026 0.89
187.0981 C10H11N4+ 2 187.0978 1.41
187.1105 C11H13N3+ 2 187.1104 0.66
189.1135 C10H13N4+ 2 189.1135 0.07
192.1241 C9H14N5+ 2 192.1244 -1.28
202.1339 C12H16N3+ 2 202.1339 0.35
205.1448 C11H17N4+ 2 205.1448 0.14
229.1194 C11H13N6+ 2 229.1196 -1.17
244.1557 C13H18N5+ 2 244.1557 0.03
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
52.0182 9474.3 7
53.0022 39690.5 31
53.0386 52683.2 41
54.0338 148494.1 116
55.0291 181460.9 141
55.0542 155938.3 121
56.0495 1177676.8 920
57.0447 6332.4 4
57.0573 11498.9 8
58.0651 62278.5 48
65.0385 52148.4 40
66.0338 11055.9 8
66.0464 6112.8 4
67.029 200398.4 156
67.0416 53420.8 41
67.0542 47591.4 37
68.0368 18515.6 14
68.0494 358168.2 280
69.0447 626046.6 489
69.0698 67388.1 52
70.0651 105699.3 82
78.0338 72356.9 56
79.029 26177.8 20
79.0542 486546.3 380
80.0495 251227 196
81.0447 359554.9 281
81.0574 62999.6 49
81.0699 401657.9 314
82.0651 807303.3 631
83.0604 1146181.2 896
84.0557 33730.4 26
84.0808 456252.3 356
91.0543 35750.5 27
92.0495 58060.1 45
93.0447 20486.2 16
93.0575 16620.9 12
93.0699 42901 33
94.04 17517.6 13
94.0651 288008.3 225
95.0493 39467.8 30
95.0604 156456.9 122
95.0729 30290.8 23
96.0444 19572.8 15
96.0556 57157 44
96.0808 329650.8 257
97.0761 120451 94
97.0886 11046.4 8
98.0964 75709.1 59
103.0542 5729.2 4
104.0495 5528.7 4
105.0448 484254 378
106.0525 17577.2 13
106.0651 257293.4 201
107.0604 229815.9 179
108.0556 685072.1 535
108.0682 118077.8 92
108.0808 309409.2 241
109.0761 460145.1 359
110.0601 33584 26
110.0713 154310.2 120
110.0838 24264.8 18
110.0964 41905.2 32
111.0553 13894.1 10
111.0916 79092.9 61
112.0504 8830.6 6
117.0572 5599.2 4
118.0651 101982.3 79
119.0605 34568.7 27
120.056 10577.7 8
120.0683 73281.8 57
120.0808 45103 35
121.076 543917.4 425
122.0713 498737 389
122.084 25787 20
123.0792 42766.1 33
123.0917 600162.7 469
124.0758 246854.6 193
124.0869 394028.1 308
125.071 18976.8 14
125.0822 106386 83
126.0423 7161.4 5
126.0663 40155.5 31
132.0558 4767.4 3
132.0681 44675.3 34
133.0636 122744.8 95
133.076 37607.7 29
134.0713 800114.9 625
135.0917 993298 776
136.087 342060.7 267
136.0994 139540.5 109
137.0822 159533.2 124
137.0949 15830.6 12
137.1073 129618.6 101
138.0428 6766.5 5
138.1025 83445.8 65
140.0819 9582 7
140.1182 10013 7
142.0975 17448.8 13
145.076 35083.9 27
146.0713 127558.4 99
146.0839 13763.9 10
147.0667 185874 145
147.0791 354313.7 277
147.0916 138893.9 108
148.0869 114284.3 89
149.0822 213670.6 167
149.0947 111866.7 87
150.1028 7704.9 6
151.0978 12894.5 10
159.0912 5792.3 4
160.0871 74058.8 57
161.1073 15756.9 12
162.1026 1277641.8 999
163.0979 52218.3 40
164.1182 493991.9 386
165.1135 285489.5 223
172.0869 12454.7 9
174.1025 5365.1 4
175.0977 6432 5
176.1183 71341.7 55
177.1135 8377.8 6
180.1133 17111.3 13
186.1027 11501 8
187.0981 8466.6 6
187.1105 13018.1 10
189.1135 5062.2 3
192.1241 9939.5 7
202.1339 86456.4 67
205.1448 704468.8 550
229.1194 8045.1 6
244.1557 16280.6 12
//
