ACCESSION: MSBNK-Eawag-EQ363706
RECORD_TITLE: Triamterene; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3637
CH$NAME: Triamterene
CH$NAME: 6-phenylpteridine-2,4,7-triamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11N7
CH$EXACT_MASS: 253.10759
CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N
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$LINK: PUBCHEM
CID:5546
CH$LINK: INCHIKEY
FNYLWPVRPXGIIP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5345
CH$LINK: COMPTOX
DTXSID6021373
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 4.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 254.1144
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1149
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0uxu-0910000000-f8ece9e1491b71df0c70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.83
51.0229 C4H3+ 1 51.0229 -0.13
53.0386 C4H5+ 1 53.0386 1.2
55.0291 C2H3N2+ 1 55.0291 0.46
63.0227 C5H3+ 1 63.0229 -2.96
65.0134 C3HN2+ 1 65.0134 -0.38
67.0291 C3H3N2+ 1 67.0291 0.38
68.0243 C2H2N3+ 1 68.0243 0.24
77.0385 C6H5+ 1 77.0386 -1.12
79.0541 C6H7+ 1 79.0542 -1.73
80.0243 C3H2N3+ 1 80.0243 0.08
82.04 C3H4N3+ 1 82.04 0.08
89.0386 C7H5+ 1 89.0386 -0.19
91.0543 C7H7+ 1 91.0542 0.59
92.0244 C4H2N3+ 1 92.0243 0.51
95.0492 C6H7O+ 1 95.0491 0.51
103.0417 C7H5N+ 1 103.0417 0.19
104.0495 C7H6N+ 1 104.0495 0.14
105.0448 C6H5N2+ 1 105.0447 0.43
106.0651 C7H8N+ 1 106.0651 0.14
107.0353 C4H3N4+ 1 107.0352 0.54
109.0511 C4H5N4+ 1 109.0509 1.72
114.0339 C8H4N+ 1 114.0338 0.83
116.0495 C8H6N+ 1 116.0495 0.47
117.0199 C5HN4+ 1 117.0196 2.8
117.0573 C8H7N+ 1 117.0573 0.17
122.0603 C7H8NO+ 1 122.06 1.8
128.037 C8H4N2+ 1 128.0369 0.63
129.0448 C8H5N2+ 1 129.0447 0.43
130.0401 C7H4N3+ 1 130.04 1.2
131.0605 C8H7N2+ 1 131.0604 0.73
132.0446 C8H6NO+ 1 132.0444 1.82
133.0761 C8H9N2+ 1 133.076 0.57
134.0462 C5H4N5+ 1 134.0461 0.44
134.0601 C8H8NO+ 1 134.06 0.15
139.0292 C9H3N2+ 1 139.0291 1.26
141.0448 C9H5N2+ 1 141.0447 0.46
142.0527 C9H6N2+ 1 142.0525 0.92
143.0605 C9H7N2+ 1 143.0604 0.88
144.0558 C8H6N3+ 1 144.0556 0.95
153.0448 C10H5N2+ 1 153.0447 0.36
156.0556 C9H6N3+ 1 156.0556 -0.47
157.0394 C9H5N2O+ 1 157.0396 -1.46
158.0714 C9H8N3+ 1 158.0713 0.67
159.0554 C9H7N2O+ 1 159.0553 0.38
161.0712 C9H9N2O+ 1 161.0709 1.37
166.0401 C10H4N3+ 1 166.04 0.82
167.048 C10H5N3+ 1 167.0478 1.45
168.0557 C10H6N3+ 1 168.0556 0.75
169.0511 C9H5N4+ 1 169.0509 1.11
169.0636 C10H7N3+ 1 169.0634 0.66
170.0714 C10H8N3+ 1 170.0713 0.68
171.0553 C10H7N2O+ 1 171.0553 0.24
183.0667 C10H7N4+ 1 183.0665 0.86
184.0505 C10H6N3O+ 1 184.0505 -0.15
184.0746 C10H8N4+ 1 184.0743 1.53
185.0823 C10H9N4+ 1 185.0822 0.9
186.0663 C10H8N3O+ 1 186.0662 0.71
193.051 C11H5N4+ 1 193.0509 0.87
194.0464 C10H4N5+ 1 194.0461 1.43
194.0587 C11H6N4+ 1 194.0587 0.17
195.0667 C11H7N4+ 1 195.0665 0.91
196.0507 C11H6N3O+ 1 196.0505 0.67
210.0776 C11H8N5+ 1 210.0774 0.9
212.0933 C11H10N5+ 1 212.0931 0.89
213.0774 C11H9N4O+ 1 213.0771 1.42
220.062 C12H6N5+ 1 220.0618 0.86
227.1042 C11H11N6+ 1 227.104 0.83
235.0726 C12H7N6+ 1 235.0727 -0.26
237.0885 C12H9N6+ 1 237.0883 0.88
238.0726 C12H8N5O+ 1 238.0723 0.94
252.0992 C12H10N7+ 1 252.0992 -0.16
254.1151 C12H12N7+ 1 254.1149 0.91
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
50.015 146899.2 1
51.0229 301803.4 2
53.0386 948814.6 7
55.0291 1971736 15
63.0227 135247.5 1
65.0134 728708.3 5
67.0291 1444538.5 11
68.0243 509715.4 3
77.0385 2490104.2 19
79.0541 561631.4 4
80.0243 2878343.5 22
82.04 3446434.8 26
89.0386 2777967.8 21
91.0543 303694 2
92.0244 15597655 120
95.0492 2860172.5 22
103.0417 1897980.5 14
104.0495 129539056 999
105.0448 2024425.1 15
106.0651 351272.5 2
107.0353 3138939.8 24
109.0511 334303.3 2
114.0339 617500.1 4
116.0495 40903100 315
117.0199 141577.9 1
117.0573 1096104.1 8
122.0603 242412.6 1
128.037 1663366 12
129.0448 3063634 23
130.0401 352681.6 2
131.0605 6137467 47
132.0446 462555.3 3
133.0761 282306 2
134.0462 1678664.4 12
134.0601 2713120.2 20
139.0292 140942.7 1
141.0448 44849252 345
142.0527 7238831.5 55
143.0605 34081408 262
144.0558 505643.4 3
153.0448 1572501.6 12
156.0556 699128.9 5
157.0394 212153.5 1
158.0714 1198883.2 9
159.0554 863872.9 6
161.0712 749842.7 5
166.0401 1627453.1 12
167.048 298577.4 2
168.0557 57959036 446
169.0511 356944.1 2
169.0636 1428636.1 11
170.0714 627666.3 4
171.0553 637715.6 4
183.0667 11427698 88
184.0505 527799.2 4
184.0746 579146.8 4
185.0823 5962647 45
186.0663 2240913.5 17
193.051 6866348 52
194.0464 318728.2 2
194.0587 305612.7 2
195.0667 35060204 270
196.0507 140976 1
210.0776 15339673 118
212.0933 4999971.5 38
213.0774 1356939 10
220.062 5456811 42
227.1042 1228862.9 9
235.0726 131228 1
237.0885 27923680 215
238.0726 681690.3 5
252.0992 453444 3
254.1151 2297762.2 17
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