ACCESSION: MSBNK-Eawag-EQ363708
RECORD_TITLE: Triamterene; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0f79-9600000000-59b671ef134dd8106331
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.85
52.0181 C3H2N+ 1 52.0182 -1.64
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 0.74
55.0179 C3H3O+ 1 55.0178 0.71
55.0291 C2H3N2+ 1 55.0291 0.46
61.0073 C5H+ 1 61.0073 -0.11
62.0151 C5H2+ 1 62.0151 -0.02
63.023 C5H3+ 1 63.0229 0.37
64.0182 C4H2N+ 1 64.0182 -0.09
65.0135 C3HN2+ 1 65.0134 0.39
65.0386 C5H5+ 1 65.0386 0.82
66.0212 C3H2N2+ 1 66.0212 -0.14
66.0464 C5H6+ 1 66.0464 0.28
67.0291 C3H3N2+ 1 67.0291 0.08
68.0243 C2H2N3+ 1 68.0243 -0.2
75.0229 C6H3+ 1 75.0229 -0.35
76.0181 C5H2N+ 1 76.0182 -0.99
76.0307 C6H4+ 1 76.0308 -0.02
77.0386 C6H5+ 1 77.0386 -0.35
78.0339 C5H4N+ 1 78.0338 0.95
79.0542 C6H7+ 1 79.0542 0.04
80.0243 C3H2N3+ 1 80.0243 -0.29
81.0336 C5H5O+ 1 81.0335 1.1
82.04 C3H4N3+ 1 82.04 0.32
87.0229 C7H3+ 1 87.0229 -0.19
88.0182 C6H2N+ 1 88.0182 0.05
88.0308 C7H4+ 1 88.0308 0.66
89.0386 C7H5+ 1 89.0386 0.26
90.0087 C4N3+ 1 90.0087 0.74
90.0339 C6H4N+ 1 90.0338 0.49
90.0465 C7H6+ 1 90.0464 0.65
91.0418 C6H5N+ 1 91.0417 1.2
91.0542 C7H7+ 1 91.0542 -0.07
92.0244 C4H2N3+ 1 92.0243 0.4
94.0414 C6H6O+ 1 94.0413 1.32
95.0492 C6H7O+ 1 95.0491 0.51
99.023 C8H3+ 1 99.0229 1.05
100.0182 C7H2N+ 1 100.0182 -0.05
101.0262 C7H3N+ 1 101.026 1.58
102.0339 C7H4N+ 1 102.0338 0.24
103.0417 C7H5N+ 1 103.0417 0.38
104.0495 C7H6N+ 1 104.0495 0.23
105.0448 C6H5N2+ 1 105.0447 0.53
106.0652 C7H8N+ 1 106.0651 0.8
112.0183 C8H2N+ 1 112.0182 1.56
114.0339 C8H4N+ 1 114.0338 0.65
115.0417 C8H5N+ 1 115.0417 0.52
116.0495 C8H6N+ 1 116.0495 0.47
117.0573 C8H7N+ 1 117.0573 0.42
119.0363 C7H5NO+ 1 119.0366 -1.98
120.0443 C7H6NO+ 1 120.0444 -0.42
126.034 C9H4N+ 1 126.0338 0.99
128.037 C8H4N2+ 1 128.0369 1.1
129.0448 C8H5N2+ 1 129.0447 0.43
130.0401 C7H4N3+ 1 130.04 0.97
131.0605 C8H7N2+ 1 131.0604 0.73
132.0445 C8H6NO+ 1 132.0444 0.6
133.0523 C8H7NO+ 1 133.0522 0.64
134.0601 C8H8NO+ 1 134.06 0.74
139.0291 C9H3N2+ 1 139.0291 0.33
140.037 C9H4N2+ 1 140.0369 1
141.0448 C9H5N2+ 1 141.0447 0.46
142.0526 C9H6N2+ 1 142.0525 0.71
143.0604 C9H7N2+ 1 143.0604 0.11
153.0447 C10H5N2+ 1 153.0447 0.1
154.04 C9H4N3+ 1 154.04 0.11
156.0557 C9H6N3+ 1 156.0556 0.62
157.0397 C9H5N2O+ 1 157.0396 0.64
159.0553 C9H7N2O+ 1 159.0553 -0.06
166.04 C10H4N3+ 1 166.04 0.04
167.0478 C10H5N3+ 1 167.0478 0.25
168.0555 C10H6N3+ 1 168.0556 -0.8
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
50.0151 3394267.5 41
51.023 3303105 40
52.0181 101601 1
53.0386 7682452.5 93
53.9975 2344641.8 28
55.0179 510202.5 6
55.0291 3786990 46
61.0073 133876.4 1
62.0151 875698.7 10
63.023 11456656 139
64.0182 567723.2 6
65.0135 8481664 103
65.0386 1399084.2 17
66.0212 366713.8 4
66.0464 1619464.1 19
67.0291 1252106.4 15
68.0243 1590317.8 19
75.0229 1171972 14
76.0181 570786.6 6
76.0307 1728630.6 21
77.0386 14340013 174
78.0339 102914.6 1
79.0542 6540607 79
80.0243 3724162 45
81.0336 940600.8 11
82.04 337126.4 4
87.0229 553643.2 6
88.0182 1503288.1 18
88.0308 580581.2 7
89.0386 81979552 999
90.0087 2735119.5 33
90.0339 2028177.8 24
90.0465 2164495.8 26
91.0418 522243.3 6
91.0542 897657.9 10
92.0244 7689344 93
94.0414 554731.2 6
95.0492 23775324 289
99.023 119987.5 1
100.0182 398131.4 4
101.0262 271710.8 3
102.0339 1084659.6 13
103.0417 9060842 110
104.0495 45201384 550
105.0448 16534749 201
106.0652 129438.6 1
112.0183 211082.1 2
114.0339 15397415 187
115.0417 4926780 60
116.0495 18349306 223
117.0573 2174307.5 26
119.0363 87862.1 1
120.0443 341700.8 4
126.034 274044.9 3
128.037 635829.2 7
129.0448 1455429.5 17
130.0401 1730277.6 21
131.0605 1742830.5 21
132.0445 723659.6 8
133.0523 612834.7 7
134.0601 845936.4 10
139.0291 1417915.2 17
140.037 270241.7 3
141.0448 20295992 247
142.0526 5686017 69
143.0604 259875.8 3
153.0447 122400 1
154.04 336512.7 4
156.0557 138046.1 1
157.0397 230345.3 2
159.0553 299277.2 3
166.04 335299.8 4
167.0478 387592 4
168.0555 349657 4
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