ACCESSION: MSBNK-LCSB-LU063806
RECORD_TITLE: Triamterene; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 638
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6193
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6191
CH$NAME: Triamterene
CH$NAME: 6-phenylpteridine-2,4,7-triamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11N7
CH$EXACT_MASS: 253.1076
CH$SMILES: NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
CH$LINK: CAS
396-01-0
CH$LINK: CHEBI
9671
CH$LINK: KEGG
D00386
CH$LINK: PUBCHEM
CID:5546
CH$LINK: INCHIKEY
FNYLWPVRPXGIIP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5345
AC$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
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$CHROMATOGRAPHY: RETENTION_TIME 11.875 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1149
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29081087.90625
MS$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$SPLASH: splash10-0uxu-0900000000-9e12d2010e8a760fd53a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.45
53.0386 C4H5+ 1 53.0386 0.29
55.029 C2H3N2+ 1 55.0291 -0.56
65.0133 C3HN2+ 1 65.0134 -1.93
67.029 C3H3N2+ 1 67.0291 -0.62
68.0243 C2H2N3+ 1 68.0243 -0.62
77.0383 C6H5+ 1 77.0386 -3.3
79.0541 C6H7+ 1 79.0542 -1.37
80.0243 C3H2N3+ 1 80.0243 -0.71
82.0399 C3H4N3+ 1 82.04 -0.67
89.0385 C7H5+ 1 89.0386 -1.14
92.0243 C4H2N3+ 1 92.0243 -0.53
95.0491 C4H5N3+ 1 95.0478 13.51
97.0508 C3H5N4+ 1 97.0509 -0.61
103.0416 C7H5N+ 1 103.0417 -0.35
104.0494 C7H6N+ 1 104.0495 -0.82
105.0446 C6H5N2+ 1 105.0447 -0.75
106.0651 C7H8N+ 1 106.0651 0.13
107.0352 C4H3N4+ 1 107.0352 -0.54
109.051 C4H5N4+ 1 109.0509 1.43
116.0494 C8H6N+ 1 116.0495 -0.55
117.0572 C8H7N+ 1 117.0573 -0.7
118.065 C8H8N+ 1 118.0651 -1.18
122.0601 C5H6N4+ 1 122.0587 11.19
128.0368 C8H4N2+ 1 128.0369 -0.49
129.0447 C8H5N2+ 1 129.0447 -0.46
131.0603 C8H7N2+ 1 131.0604 -0.29
132.0443 C6H4N4+ 1 132.043 9.71
133.076 C8H9N2+ 1 133.076 -0.24
134.0461 C5H4N5+ 1 134.0461 0.07
134.0599 C6H6N4+ 1 134.0587 9.27
136.0753 C6H8N4+ 1 136.0743 7.04
141.0447 C9H5N2+ 1 141.0447 -0.52
142.0525 C9H6N2+ 1 142.0525 -0.29
143.0603 C9H7N2+ 1 143.0604 -0.48
144.0555 C8H6N3+ 1 144.0556 -0.97
147.055 C6H5N5+ 1 147.0539 7.35
148.0756 C7H8N4+ 1 148.0743 8.53
153.0446 C10H5N2+ 1 153.0447 -0.57
156.0555 C9H6N3+ 1 156.0556 -0.87
158.0712 C9H8N3+ 1 158.0713 -0.72
159.0553 C7H5N5+ 1 159.0539 8.36
161.0709 C7H7N5+ 1 161.0696 8.01
166.0399 C10H4N3+ 1 166.04 -0.55
167.0475 C10H5N3+ 1 167.0478 -1.89
168.0556 C10H6N3+ 1 168.0556 -0.41
169.0396 C8H3N5+ 1 169.0383 7.77
169.0633 C10H7N3+ 1 169.0634 -0.66
170.0713 C10H8N3+ 1 170.0713 0.17
171.0552 C8H5N5+ 1 171.0539 7.17
183.0665 C10H7N4+ 1 183.0665 -0.13
184.0504 C8H4N6+ 1 184.0492 6.55
184.0742 C10H8N4+ 1 184.0743 -1.03
185.0821 C10H9N4+ 1 185.0822 -0.26
186.066 C8H6N6+ 1 186.0648 6.43
193.0509 C11H5N4+ 1 193.0509 0.06
194.0583 C11H6N4+ 1 194.0587 -2.19
195.0665 C11H7N4+ 1 195.0665 -0.36
196.0503 C9H4N6+ 1 196.0492 5.46
210.0773 C11H8N5+ 1 210.0774 -0.54
211.0609 C9H5N7+ 1 211.0601 4
211.0847 C11H9N5+ 1 211.0852 -2.75
212.093 C11H10N5+ 1 212.0931 -0.55
213.0771 C9H7N7+ 1 213.0757 6.17
220.0616 C12H6N5+ 1 220.0618 -0.6
227.104 C11H11N6+ 1 227.104 0.29
235.0724 C12H7N6+ 1 235.0727 -1.34
237.0882 C12H9N6+ 1 237.0883 -0.45
252.099 C12H10N7+ 1 252.0992 -0.99
254.1146 C12H12N7+ 1 254.1149 -1.06
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
51.0229 13380.3 1
53.0386 90271.1 10
55.029 141448.9 15
65.0133 38920.6 4
67.029 105016.6 11
68.0243 38218.5 4
77.0383 73808.7 8
79.0541 49402.6 5
80.0243 194580.6 22
82.0399 228226.3 25
89.0385 252522.7 28
92.0243 1080986 122
95.0491 291098.8 32
97.0508 10520.9 1
103.0416 128403.1 14
104.0494 8835279 999
105.0446 108368.3 12
106.0651 34103.8 3
107.0352 224310.7 25
109.051 12416.7 1
116.0494 2641779 298
117.0572 86522.6 9
118.065 13212.2 1
122.0601 30197.1 3
128.0368 78232.3 8
129.0447 187854.2 21
131.0603 457462.2 51
132.0443 72243.4 8
133.076 19363 2
134.0461 98252.6 11
134.0599 333344 37
136.0753 21203.1 2
141.0447 3120643 352
142.0525 514983.7 58
143.0603 2080329.8 235
144.0555 42390.8 4
147.055 13989.6 1
148.0756 35343.2 3
153.0446 117664 13
156.0555 46892.4 5
158.0712 77820.8 8
159.0553 83422.7 9
161.0709 66798.6 7
166.0399 96507 10
167.0475 21656.8 2
168.0556 3614188 408
169.0396 10170.4 1
169.0633 95686.6 10
170.0713 44398.8 5
171.0552 34841 3
183.0665 680282 76
184.0504 38086.1 4
184.0742 32384.1 3
185.0821 342995.1 38
186.066 148180.8 16
193.0509 403309.7 45
194.0583 13463.8 1
195.0665 1827519 206
196.0503 20188.3 2
210.0773 831558.1 94
211.0609 13526.6 1
211.0847 11309.2 1
212.093 231415.5 26
213.0771 67602.4 7
220.0616 264120.8 29
227.104 53130.2 6
235.0724 19608 2
237.0882 1296343.6 146
252.099 16752.7 1
254.1146 87156.2 9
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