ACCESSION: MSBNK-Eawag-EQ363709
RECORD_TITLE: Triamterene; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0gw0-9200000000-3451a9c6dc2b3f4b6e3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.37
  51.023 C4H3+ 1 51.0229 1.24
  52.0182 C3H2N+ 1 52.0182 1.05
  52.0307 C4H4+ 1 52.0308 -0.99
  53.0386 C4H5+ 1 53.0386 1.2
  53.9975 C2NO+ 1 53.9974 0.93
  55.0179 C3H3O+ 1 55.0178 0.52
  55.0291 C2H3N2+ 1 55.0291 1.01
  61.0072 C5H+ 1 61.0073 -0.43
  62.0151 C5H2+ 1 62.0151 0.46
  63.023 C5H3+ 1 63.0229 0.69
  64.0182 C4H2N+ 1 64.0182 0.38
  65.0135 C3HN2+ 1 65.0134 0.55
  65.0386 C5H5+ 1 65.0386 0.51
  66.0213 C3H2N2+ 1 66.0212 1.07
  66.0464 C5H6+ 1 66.0464 0.28
  67.0291 C3H3N2+ 1 67.0291 -0.07
  67.0542 C5H7+ 1 67.0542 -0.25
  68.0244 C2H2N3+ 1 68.0243 0.54
  74.0151 C6H2+ 1 74.0151 -0.43
  75.0229 C6H3+ 1 75.0229 0.05
  76.0181 C5H2N+ 1 76.0182 -0.47
  76.0308 C6H4+ 1 76.0308 0.11
  77.0386 C6H5+ 1 77.0386 -0.09
  79.0543 C6H7+ 1 79.0542 0.42
  80.0243 C3H2N3+ 1 80.0243 -0.04
  81.0335 C5H5O+ 1 81.0335 0.36
  87.023 C7H3+ 1 87.0229 0.73
  88.0182 C6H2N+ 1 88.0182 0.73
  88.0308 C7H4+ 1 88.0308 0.89
  89.0386 C7H5+ 1 89.0386 0.49
  90.0088 C4N3+ 1 90.0087 1.07
  90.0339 C6H4N+ 1 90.0338 0.49
  90.0465 C7H6+ 1 90.0464 1.2
  91.0417 C6H5N+ 1 91.0417 0.65
  91.0543 C7H7+ 1 91.0542 1.24
  92.0244 C4H2N3+ 1 92.0243 0.4
  94.0414 C6H6O+ 1 94.0413 1.32
  95.0492 C6H7O+ 1 95.0491 0.83
  99.023 C8H3+ 1 99.0229 0.84
  100.0183 C7H2N+ 1 100.0182 0.85
  101.0261 C7H3N+ 1 101.026 0.89
  102.0341 C7H4N+ 1 102.0338 2.3
  103.0417 C7H5N+ 1 103.0417 0.58
  104.0495 C7H6N+ 1 104.0495 0.43
  105.0448 C6H5N2+ 1 105.0447 0.81
  106.0652 C7H8N+ 1 106.0651 0.51
  112.0183 C8H2N+ 1 112.0182 0.84
  114.0339 C8H4N+ 1 114.0338 0.92
  115.0417 C8H5N+ 1 115.0417 0.43
  116.0495 C8H6N+ 1 116.0495 0.47
  117.0572 C8H7N+ 1 117.0573 -0.69
  119.0367 C7H5NO+ 1 119.0366 0.96
  120.0448 C7H6NO+ 1 120.0444 3.25
  127.0416 C9H5N+ 1 127.0417 -0.48
  128.037 C8H4N2+ 1 128.0369 0.47
  129.0449 C8H5N2+ 1 129.0447 1.51
  130.0401 C7H4N3+ 1 130.04 0.59
  131.0606 C8H7N2+ 1 131.0604 1.34
  132.0444 C8H6NO+ 1 132.0444 0.38
  133.0522 C8H7NO+ 1 133.0522 0.26
  134.06 C8H8NO+ 1 134.06 -0.15
  139.0291 C9H3N2+ 1 139.0291 -0.1
  140.037 C9H4N2+ 1 140.0369 0.65
  141.0447 C9H5N2+ 1 141.0447 0.18
  142.0527 C9H6N2+ 1 142.0525 1.06
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  50.0152 7239254 128
  51.023 9378219 166
  52.0182 121508.1 2
  52.0307 198144.5 3
  53.0386 7288388.5 129
  53.9975 2714416.5 48
  55.0179 365214 6
  55.0291 1865890.1 33
  61.0072 862910.3 15
  62.0151 2923603.8 51
  63.023 26542862 471
  64.0182 1717814.9 30
  65.0135 7058421 125
  65.0386 1534182.8 27
  66.0213 508988.3 9
  66.0464 1643371.5 29
  67.0291 769090.3 13
  67.0542 67789.3 1
  68.0244 1837238 32
  74.0151 560561.1 9
  75.0229 1597803 28
  76.0181 840537.5 14
  76.0308 3354046.8 59
  77.0386 14679719 260
  79.0543 2686274.2 47
  80.0243 1833828 32
  81.0335 782777.9 13
  87.023 1395986.6 24
  88.0182 3452410.8 61
  88.0308 1848199.6 32
  89.0386 56218752 999
  90.0088 2366501 42
  90.0339 1554681.8 27
  90.0465 1769515.8 31
  91.0417 141259.7 2
  91.0543 488472.8 8
  92.0244 2505904 44
  94.0414 557857.2 9
  95.0492 20519894 364
  99.023 133379.2 2
  100.0183 514662.1 9
  101.0261 84664.2 1
  102.0341 650445.3 11
  103.0417 4773300 84
  104.0495 15468313 274
  105.0448 14075357 250
  106.0652 85658.3 1
  112.0183 364446.3 6
  114.0339 9540080 169
  115.0417 3600715.2 63
  116.0495 3051195.8 54
  117.0572 724522.1 12
  119.0367 57254.1 1
  120.0448 92930.7 1
  127.0416 60285.2 1
  128.037 72133 1
  129.0449 280291.7 4
  130.0401 655926.3 11
  131.0606 293987.6 5
  132.0444 270372.5 4
  133.0522 241345.4 4
  134.06 87318.6 1
  139.0291 370311 6
  140.037 103777.3 1
  141.0447 2046923.2 36
  142.0527 1217235.4 21
//