ACCESSION: MSBNK-LCSB-LU063806
RECORD_TITLE: Triamterene; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 638
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6193
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6191
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Triamterene
CH$NAME: 6-phenylpteridine-2,4,7-triamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁N₇
CH$EXACT_MASS: 253.1076
CH$SMILES: NC1=NC(N)=C2N=C(C(N)=NC2=N1)C1=CC=CC=C1
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$LINK: CHEBI 9671
CH$LINK: KEGG D00386
CH$LINK: PUBCHEM CID:5546
CH$LINK: INCHIKEY FNYLWPVRPXGIIP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5345

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.875 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1149
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29081087.90625
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 2.99.2

PK$SPLASH: splash10-0uxu-0900000000-9e12d2010e8a760fd53a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.45
  53.0386 C4H5+ 1 53.0386 0.29
  55.029 C2H3N2+ 1 55.0291 -0.56
  65.0133 C3HN2+ 1 65.0134 -1.93
  67.029 C3H3N2+ 1 67.0291 -0.62
  68.0243 C2H2N3+ 1 68.0243 -0.62
  77.0383 C6H5+ 1 77.0386 -3.3
  79.0541 C6H7+ 1 79.0542 -1.37
  80.0243 C3H2N3+ 1 80.0243 -0.71
  82.0399 C3H4N3+ 1 82.04 -0.67
  89.0385 C7H5+ 1 89.0386 -1.14
  92.0243 C4H2N3+ 1 92.0243 -0.53
  95.0491 C4H5N3+ 1 95.0478 13.51
  97.0508 C3H5N4+ 1 97.0509 -0.61
  103.0416 C7H5N+ 1 103.0417 -0.35
  104.0494 C7H6N+ 1 104.0495 -0.82
  105.0446 C6H5N2+ 1 105.0447 -0.75
  106.0651 C7H8N+ 1 106.0651 0.13
  107.0352 C4H3N4+ 1 107.0352 -0.54
  109.051 C4H5N4+ 1 109.0509 1.43
  116.0494 C8H6N+ 1 116.0495 -0.55
  117.0572 C8H7N+ 1 117.0573 -0.7
  118.065 C8H8N+ 1 118.0651 -1.18
  122.0601 C5H6N4+ 1 122.0587 11.19
  128.0368 C8H4N2+ 1 128.0369 -0.49
  129.0447 C8H5N2+ 1 129.0447 -0.46
  131.0603 C8H7N2+ 1 131.0604 -0.29
  132.0443 C6H4N4+ 1 132.043 9.71
  133.076 C8H9N2+ 1 133.076 -0.24
  134.0461 C5H4N5+ 1 134.0461 0.07
  134.0599 C6H6N4+ 1 134.0587 9.27
  136.0753 C6H8N4+ 1 136.0743 7.04
  141.0447 C9H5N2+ 1 141.0447 -0.52
  142.0525 C9H6N2+ 1 142.0525 -0.29
  143.0603 C9H7N2+ 1 143.0604 -0.48
  144.0555 C8H6N3+ 1 144.0556 -0.97
  147.055 C6H5N5+ 1 147.0539 7.35
  148.0756 C7H8N4+ 1 148.0743 8.53
  153.0446 C10H5N2+ 1 153.0447 -0.57
  156.0555 C9H6N3+ 1 156.0556 -0.87
  158.0712 C9H8N3+ 1 158.0713 -0.72
  159.0553 C7H5N5+ 1 159.0539 8.36
  161.0709 C7H7N5+ 1 161.0696 8.01
  166.0399 C10H4N3+ 1 166.04 -0.55
  167.0475 C10H5N3+ 1 167.0478 -1.89
  168.0556 C10H6N3+ 1 168.0556 -0.41
  169.0396 C8H3N5+ 1 169.0383 7.77
  169.0633 C10H7N3+ 1 169.0634 -0.66
  170.0713 C10H8N3+ 1 170.0713 0.17
  171.0552 C8H5N5+ 1 171.0539 7.17
  183.0665 C10H7N4+ 1 183.0665 -0.13
  184.0504 C8H4N6+ 1 184.0492 6.55
  184.0742 C10H8N4+ 1 184.0743 -1.03
  185.0821 C10H9N4+ 1 185.0822 -0.26
  186.066 C8H6N6+ 1 186.0648 6.43
  193.0509 C11H5N4+ 1 193.0509 0.06
  194.0583 C11H6N4+ 1 194.0587 -2.19
  195.0665 C11H7N4+ 1 195.0665 -0.36
  196.0503 C9H4N6+ 1 196.0492 5.46
  210.0773 C11H8N5+ 1 210.0774 -0.54
  211.0609 C9H5N7+ 1 211.0601 4
  211.0847 C11H9N5+ 1 211.0852 -2.75
  212.093 C11H10N5+ 1 212.0931 -0.55
  213.0771 C9H7N7+ 1 213.0757 6.17
  220.0616 C12H6N5+ 1 220.0618 -0.6
  227.104 C11H11N6+ 1 227.104 0.29
  235.0724 C12H7N6+ 1 235.0727 -1.34
  237.0882 C12H9N6+ 1 237.0883 -0.45
  252.099 C12H10N7+ 1 252.0992 -0.99
  254.1146 C12H12N7+ 1 254.1149 -1.06
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  51.0229 13380.3 1
  53.0386 90271.1 10
  55.029 141448.9 15
  65.0133 38920.6 4
  67.029 105016.6 11
  68.0243 38218.5 4
  77.0383 73808.7 8
  79.0541 49402.6 5
  80.0243 194580.6 22
  82.0399 228226.3 25
  89.0385 252522.7 28
  92.0243 1080986 122
  95.0491 291098.8 32
  97.0508 10520.9 1
  103.0416 128403.1 14
  104.0494 8835279 999
  105.0446 108368.3 12
  106.0651 34103.8 3
  107.0352 224310.7 25
  109.051 12416.7 1
  116.0494 2641779 298
  117.0572 86522.6 9
  118.065 13212.2 1
  122.0601 30197.1 3
  128.0368 78232.3 8
  129.0447 187854.2 21
  131.0603 457462.2 51
  132.0443 72243.4 8
  133.076 19363 2
  134.0461 98252.6 11
  134.0599 333344 37
  136.0753 21203.1 2
  141.0447 3120643 352
  142.0525 514983.7 58
  143.0603 2080329.8 235
  144.0555 42390.8 4
  147.055 13989.6 1
  148.0756 35343.2 3
  153.0446 117664 13
  156.0555 46892.4 5
  158.0712 77820.8 8
  159.0553 83422.7 9
  161.0709 66798.6 7
  166.0399 96507 10
  167.0475 21656.8 2
  168.0556 3614188 408
  169.0396 10170.4 1
  169.0633 95686.6 10
  170.0713 44398.8 5
  171.0552 34841 3
  183.0665 680282 76
  184.0504 38086.1 4
  184.0742 32384.1 3
  185.0821 342995.1 38
  186.066 148180.8 16
  193.0509 403309.7 45
  194.0583 13463.8 1
  195.0665 1827519 206
  196.0503 20188.3 2
  210.0773 831558.1 94
  211.0609 13526.6 1
  211.0847 11309.2 1
  212.093 231415.5 26
  213.0771 67602.4 7
  220.0616 264120.8 29
  227.104 53130.2 6
  235.0724 19608 2
  237.0882 1296343.6 146
  252.099 16752.7 1
  254.1146 87156.2 9
//