ACCESSION: MSBNK-Eawag-EQ363704
RECORD_TITLE: Triamterene; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0f79-0190000000-e63d14e64b8206d5c635
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.04 C3H4N3+ 1 82.04 -0.17
  92.0243 C4H2N3+ 1 92.0243 -0.36
  104.0495 C7H6N+ 1 104.0495 0.04
  107.0352 C4H3N4+ 1 107.0352 -0.21
  116.0494 C8H6N+ 1 116.0495 -0.57
  131.0605 C8H7N2+ 1 131.0604 0.57
  134.0462 C5H4N5+ 1 134.0461 0.29
  141.0444 C9H5N2+ 1 141.0447 -2.66
  142.0526 C9H6N2+ 1 142.0525 0.07
  143.0605 C9H7N2+ 1 143.0604 0.74
  158.0714 C9H8N3+ 1 158.0713 1.05
  161.0709 C9H9N2O+ 1 161.0709 -0.49
  168.0557 C10H6N3+ 1 168.0556 0.51
  170.0715 C10H8N3+ 1 170.0713 1.21
  176.068 C6H6N7+ 1 176.0679 0.29
  183.0667 C10H7N4+ 1 183.0665 1.02
  185.0823 C10H9N4+ 1 185.0822 0.58
  186.0663 C10H8N3O+ 1 186.0662 0.39
  193.0511 C11H5N4+ 1 193.0509 1.02
  195.0667 C11H7N4+ 1 195.0665 0.91
  210.0776 C11H8N5+ 1 210.0774 0.9
  212.0933 C11H10N5+ 1 212.0931 0.89
  213.0772 C11H9N4O+ 1 213.0771 0.67
  220.062 C12H6N5+ 1 220.0618 0.99
  227.1041 C11H11N6+ 1 227.104 0.7
  237.0884 C12H9N6+ 1 237.0883 0.5
  238.0725 C12H8N5O+ 1 238.0723 0.69
  239.0916 C11H9N7+ 1 239.0914 0.98
  252.0991 C12H10N7+ 1 252.0992 -0.55
  254.115 C12H12N7+ 1 254.1149 0.39
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  82.04 441934.9 1
  92.0243 1952154.4 7
  104.0495 22873540 89
  107.0352 529706.7 2
  116.0494 1028544.7 4
  131.0605 362150.6 1
  134.0462 1333022.1 5
  141.0444 473837.8 1
  142.0526 465488.5 1
  143.0605 8162196.5 31
  158.0714 446999.6 1
  161.0709 652791.1 2
  168.0557 10488867 41
  170.0715 412793.6 1
  176.068 313427.2 1
  183.0667 2322411.5 9
  185.0823 3373845 13
  186.0663 459430 1
  193.0511 439051.6 1
  195.0667 30393388 119
  210.0776 15067029 59
  212.0933 22246684 87
  213.0772 4281508.5 16
  220.062 3089735 12
  227.1041 10087574 39
  237.0884 254858640 999
  238.0725 691962.1 2
  239.0916 274397.7 1
  252.0991 659630.1 2
  254.115 203470240 797
//