ACCESSION: MSBNK-Eawag-EQ363707
RECORD_TITLE: Triamterene; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0uxu-3900000000-946796a2530a51263ccd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 -0.52
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 0.93
55.0179 C3H3O+ 1 55.0178 0.89
55.0291 C2H3N2+ 1 55.0291 0.83
62.015 C5H2+ 1 62.0151 -2.28
63.0229 C5H3+ 1 63.0229 -0.42
65.0135 C3HN2+ 1 65.0134 0.55
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 -0.18
67.0291 C3H3N2+ 1 67.0291 0.83
68.0244 C2H2N3+ 1 68.0243 0.68
75.0229 C6H3+ 1 75.0229 -0.22
76.0183 C5H2N+ 1 76.0182 1.24
76.0307 C6H4+ 1 76.0308 -0.15
77.0386 C6H5+ 1 77.0386 -0.22
79.0542 C6H7+ 1 79.0542 0.17
80.0243 C3H2N3+ 1 80.0243 0.08
81.0337 C5H5O+ 1 81.0335 2.21
82.04 C3H4N3+ 1 82.04 0.81
89.0386 C7H5+ 1 89.0386 0.49
90.0087 C4N3+ 1 90.0087 0.74
90.0339 C6H4N+ 1 90.0338 1.27
90.0465 C7H6+ 1 90.0464 0.65
91.0416 C6H5N+ 1 91.0417 -0.12
91.0543 C7H7+ 1 91.0542 0.7
92.0244 C4H2N3+ 1 92.0243 0.61
94.0413 C6H6O+ 1 94.0413 -0.07
95.0492 C6H7O+ 1 95.0491 0.72
102.034 C7H4N+ 1 102.0338 1.71
103.0417 C7H5N+ 1 103.0417 0.77
104.0495 C7H6N+ 1 104.0495 0.33
105.0448 C6H5N2+ 1 105.0447 0.62
106.0651 C7H8N+ 1 106.0651 0.04
107.0353 C4H3N4+ 1 107.0352 0.72
114.0339 C8H4N+ 1 114.0338 1
115.0418 C8H5N+ 1 115.0417 1.04
116.0495 C8H6N+ 1 116.0495 0.64
117.0196 C5HN4+ 1 117.0196 0.66
117.0573 C8H7N+ 1 117.0573 0.42
120.0443 C7H6NO+ 1 120.0444 -0.34
122.0601 C7H8NO+ 1 122.06 0.49
126.0339 C9H4N+ 1 126.0338 0.43
128.037 C8H4N2+ 1 128.0369 0.47
129.0448 C8H5N2+ 1 129.0447 0.27
130.0401 C7H4N3+ 1 130.04 0.59
131.0605 C8H7N2+ 1 131.0604 0.96
132.0445 C8H6NO+ 1 132.0444 0.68
133.0526 C8H7NO+ 1 133.0522 2.67
134.0601 C8H8NO+ 1 134.06 0.45
139.0291 C9H3N2+ 1 139.0291 0.54
141.0448 C9H5N2+ 1 141.0447 0.61
142.0527 C9H6N2+ 1 142.0525 0.92
143.0605 C9H7N2+ 1 143.0604 0.74
144.0559 C8H6N3+ 1 144.0556 1.64
153.0449 C10H5N2+ 1 153.0447 1.08
154.0402 C9H4N3+ 1 154.04 1.34
156.0557 C9H6N3+ 1 156.0556 0.3
157.0399 C9H5N2O+ 1 157.0396 1.85
158.0714 C9H8N3+ 1 158.0713 1.05
159.0555 C9H7N2O+ 1 159.0553 1.32
166.04 C10H4N3+ 1 166.04 0.28
167.0479 C10H5N3+ 1 167.0478 0.67
168.0558 C10H6N3+ 1 168.0556 0.81
169.0511 C9H5N4+ 1 169.0509 1.58
169.0635 C10H7N3+ 1 169.0634 0.13
183.0668 C10H7N4+ 1 183.0665 1.24
184.0505 C10H6N3O+ 1 184.0505 0.01
184.0742 C10H8N4+ 1 184.0743 -0.69
185.0824 C10H9N4+ 1 185.0822 1.39
193.0512 C11H5N4+ 1 193.0509 1.54
194.0466 C10H4N5+ 1 194.0461 2.36
195.0667 C11H7N4+ 1 195.0665 0.96
210.0776 C11H8N5+ 1 210.0774 0.71
235.0724 C12H7N6+ 1 235.0727 -0.98
237.0884 C12H9N6+ 1 237.0883 0.38
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
50.0151 868870.2 8
51.0229 888794.6 9
53.0386 3929754.8 40
53.9975 674827.5 6
55.0179 302349.4 3
55.0291 3544498.8 36
62.015 117266.4 1
63.0229 1419825.9 14
65.0135 4319658.5 44
65.0386 451204.6 4
66.0464 403682.6 4
67.0291 1530146.1 15
68.0244 1380395.4 14
75.0229 382685.9 3
76.0183 106616 1
76.0307 277842.2 2
77.0386 8018927.5 82
79.0542 4771360.5 48
80.0243 5389200 55
81.0337 586861.9 6
82.04 1286221.5 13
89.0386 38925596 398
90.0087 1600429.9 16
90.0339 802355.6 8
90.0465 781048.2 7
91.0416 286656.3 2
91.0543 897815.3 9
92.0244 14441572 147
94.0413 137938.8 1
95.0492 12289599 125
102.034 505087.8 5
103.0417 7592156 77
104.0495 97630496 999
105.0448 8208611 83
106.0651 534578.4 5
107.0353 1100150.6 11
114.0339 8236363.5 84
115.0418 1506400.9 15
116.0495 48720312 498
117.0196 312725.4 3
117.0573 3090999 31
120.0443 332262.3 3
122.0601 139537.1 1
126.0339 111332 1
128.037 1759389.5 18
129.0448 3631271 37
130.0401 1303414.2 13
131.0605 7536510.5 77
132.0445 971908.5 9
133.0526 211605.2 2
134.0601 2418455.2 24
139.0291 1558609.6 15
141.0448 70498352 721
142.0527 11686554 119
143.0605 4058536.2 41
144.0559 450693.6 4
153.0449 1203953.8 12
154.0402 362531.3 3
156.0557 588266.1 6
157.0399 266567.6 2
158.0714 115921.1 1
159.0555 1055366.9 10
166.04 2000383.6 20
167.0479 732024.3 7
168.0558 10242025 104
169.0511 394656.9 4
169.0635 859019.9 8
183.0668 1783272.8 18
184.0505 508051.6 5
184.0742 270286.7 2
185.0824 507709.2 5
193.0512 1512091.2 15
194.0466 131600.8 1
195.0667 2366375.5 24
210.0776 1174412.4 12
235.0724 114464.1 1
237.0884 220264.7 2
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