ACCESSION: MSBNK-Eawag-EQ363705
RECORD_TITLE: Triamterene; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0f79-0970000000-a69efa072a4b5fca0463
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.7
  55.0291 C2H3N2+ 1 55.0291 1.01
  67.0291 C3H3N2+ 1 67.0291 0.08
  68.0243 C2H2N3+ 1 68.0243 -0.79
  77.0383 C6H5+ 1 77.0386 -3.72
  80.0243 C3H2N3+ 1 80.0243 -0.42
  82.04 C3H4N3+ 1 82.04 0.32
  89.0383 C7H5+ 1 89.0386 -2.54
  92.0244 C4H2N3+ 1 92.0243 0.4
  95.0492 C6H7O+ 1 95.0491 0.83
  103.0416 C7H5N+ 1 103.0417 -0.49
  104.0495 C7H6N+ 1 104.0495 0.23
  105.0448 C6H5N2+ 1 105.0447 0.62
  107.0353 C4H3N4+ 1 107.0352 0.82
  116.0495 C8H6N+ 1 116.0495 0.47
  117.0573 C8H7N+ 1 117.0573 -0.09
  128.0368 C8H4N2+ 1 128.0369 -0.7
  129.0449 C8H5N2+ 1 129.0447 1.05
  131.0605 C8H7N2+ 1 131.0604 0.88
  133.0761 C8H9N2+ 1 133.076 0.19
  134.0462 C5H4N5+ 1 134.0461 0.66
  134.0601 C8H8NO+ 1 134.06 0.45
  141.0448 C9H5N2+ 1 141.0447 0.39
  142.0527 C9H6N2+ 1 142.0525 0.85
  143.0605 C9H7N2+ 1 143.0604 0.95
  144.0557 C8H6N3+ 1 144.0556 0.18
  153.0449 C10H5N2+ 1 153.0447 1.15
  158.0715 C9H8N3+ 1 158.0713 1.43
  161.0711 C9H9N2O+ 1 161.0709 1
  166.0401 C10H4N3+ 1 166.04 0.46
  168.0558 C10H6N3+ 1 168.0556 0.81
  169.0633 C10H7N3+ 1 169.0634 -0.76
  170.0713 C10H8N3+ 1 170.0713 0.33
  171.0555 C10H7N2O+ 1 171.0553 1.47
  183.0667 C10H7N4+ 1 183.0665 0.86
  184.0743 C10H8N4+ 1 184.0743 -0.31
  185.0823 C10H9N4+ 1 185.0822 0.8
  186.0663 C10H8N3O+ 1 186.0662 0.82
  193.0511 C11H5N4+ 1 193.0509 1.07
  195.0667 C11H7N4+ 1 195.0665 1.06
  210.0776 C11H8N5+ 1 210.0774 1.04
  212.0932 C11H10N5+ 1 212.0931 0.79
  213.0772 C11H9N4O+ 1 213.0771 0.67
  220.062 C12H6N5+ 1 220.0618 0.95
  227.1042 C11H11N6+ 1 227.104 0.79
  235.073 C12H7N6+ 1 235.0727 1.36
  236.0806 C12H8N6+ 1 236.0805 0.61
  237.0885 C12H9N6+ 1 237.0883 0.76
  238.0724 C12H8N5O+ 1 238.0723 0.23
  239.0913 C11H9N7+ 1 239.0914 -0.27
  252.0994 C12H10N7+ 1 252.0992 0.75
  254.1151 C12H12N7+ 1 254.1149 0.75
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  51.0228 154511.6 1
  55.0291 755586.1 5
  67.0291 1057892.1 7
  68.0243 144901.3 1
  77.0383 976732.4 6
  80.0243 691539.3 4
  82.04 2387401 16
  89.0383 578194.9 4
  92.0244 8851550 61
  95.0492 879297.1 6
  103.0416 338127.3 2
  104.0495 90380648 630
  105.0448 365648.5 2
  107.0353 1969617.5 13
  116.0495 12997122 90
  117.0573 458443.4 3
  128.0368 280442.1 1
  129.0449 984645.2 6
  131.0605 2177767.2 15
  133.0761 299767.9 2
  134.0462 2631312.5 18
  134.0601 678998.9 4
  141.0448 9207792 64
  142.0527 3111287 21
  143.0605 36142560 252
  144.0557 145789.7 1
  153.0449 837348.8 5
  158.0715 1247269.1 8
  161.0711 1584140 11
  166.0401 548359.9 3
  168.0558 50504832 352
  169.0633 531344.9 3
  170.0713 889739.7 6
  171.0555 371751.1 2
  183.0667 9316523 64
  184.0743 277303.2 1
  185.0823 8029829 55
  186.0663 2929781.2 20
  193.0511 4109556 28
  195.0667 58049204 404
  210.0776 27126528 189
  212.0932 16427739 114
  213.0772 4976061.5 34
  220.062 8220868 57
  227.1042 5932326 41
  235.073 370319.8 2
  236.0806 275940.3 1
  237.0885 143263024 999
  238.0724 1122268.1 7
  239.0913 419654.5 2
  252.0994 662746.1 4
  254.1151 29563214 206
//