ACCESSION: MSBNK-LCSB-LU063804
RECORD_TITLE: Triamterene; LC-ESI-QFT; MS2; CE: 60; 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 6223
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6220
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 27870406.65625
MS$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$SPLASH: splash10-0f79-0290000000-d5195d08c46617ede218
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.029 C3H3N2+ 1 67.0291 -0.74
82.0399 C3H4N3+ 1 82.04 -0.85
92.0243 C4H2N3+ 1 92.0243 -0.04
104.0495 C7H6N+ 1 104.0495 -0.16
107.0351 C4H3N4+ 1 107.0352 -0.68
116.0494 C8H6N+ 1 116.0495 -1.01
131.0605 C8H7N2+ 1 131.0604 0.99
134.0461 C5H4N5+ 1 134.0461 0.07
141.0448 C9H5N2+ 1 141.0447 0.34
142.0526 C9H6N2+ 1 142.0525 0.04
143.0604 C9H7N2+ 1 143.0604 0.16
158.0713 C9H8N3+ 1 158.0713 0.44
161.071 C7H7N5+ 1 161.0696 8.67
168.0556 C10H6N3+ 1 168.0556 0.04
170.0714 C10H8N3+ 1 170.0713 0.53
176.0679 C6H6N7+ 1 176.0679 -0.37
183.0665 C10H7N4+ 1 183.0665 -0.05
185.0823 C10H9N4+ 1 185.0822 0.48
186.0662 C8H6N6+ 1 186.0648 7.17
193.0514 C11H5N4+ 1 193.0509 2.83
195.0666 C11H7N4+ 1 195.0665 0.35
210.0775 C11H8N5+ 1 210.0774 0.34
212.0931 C11H10N5+ 1 212.0931 0.1
213.0772 C9H7N7+ 1 213.0757 6.6
220.0618 C12H6N5+ 1 220.0618 0.16
227.104 C11H11N6+ 1 227.104 0.29
237.0883 C12H9N6+ 1 237.0883 0
239.0909 C11H9N7+ 1 239.0914 -2.23
252.0998 C12H10N7+ 1 252.0992 2.22
254.1149 C12H12N7+ 1 254.1149 -0.04
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
67.029 19814.5 1
82.0399 34917.7 2
92.0243 117266.9 9
104.0495 1661530.9 137
107.0351 29369.5 2
116.0494 92824.3 7
131.0605 19557.4 1
134.0461 81587.9 6
141.0448 41307.4 3
142.0526 39184.1 3
143.0604 576859 47
158.0713 34179.1 2
161.071 78549.2 6
168.0556 725346.6 59
170.0714 23714 1
176.0679 12949.6 1
183.0665 119921.2 9
185.0823 203948.6 16
186.0662 44647.6 3
193.0514 32290.6 2
195.0666 1682027.2 139
210.0775 798699.5 66
212.0931 1058032.4 87
213.0772 237771.3 19
220.0618 166954.7 13
227.104 454972.4 37
237.0883 12083913 999
239.0909 14160.8 1
252.0998 48780.1 4
254.1149 8049568.5 665
//
