ACCESSION: MSBNK-Athens_Univ-AU110905
RECORD_TITLE: Triamterene; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1109
CH$NAME: Triamterene
CH$NAME: 6-phenylpteridine-2,4,7-triamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11N7
CH$EXACT_MASS: 253.1075934
CH$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$LINK: KEGG
D00386
CH$LINK: PUBCHEM
CID:5546
CH$LINK: INCHIKEY
FNYLWPVRPXGIIP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5345
CH$LINK: COMPTOX
DTXSID6021373
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 254.1145
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1149
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-00kf-0910000000-6428faa965a39a470ea5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0336 C8H4N+ 1 114.0338 -1.76
116.0491 C8H6N+ 1 116.0495 -2.98
117.054 C7[13]CH6N+ 1 117.0534 5.53
128.036 C8H4N2+ 1 128.0369 -6.68
129.0445 C8H5N2+ 1 129.0447 -1.62
131.0598 C8H7N2+ 1 131.0604 -4.66
141.044 C9H5N2+ 1 141.0447 -4.99
142.0504 C8[13]CH5N2+ 1 142.0486 12.51
143.0597 C9H7N2+ 1 143.0604 -4.84
144.063 C8[13]CH7N2+ 1 144.0643 -8.96
153.0448 C10H5N2+ 1 153.0447 0.45
156.0552 C9H6N3+ 1 156.0556 -2.95
158.0712 C9H8N3+ 1 158.0713 -0.76
159.0547 C7H5N5+ 1 159.0539 4.89
166.0389 C10H4N3+ 1 166.04 -6.74
167.0481 C10H5N3+ 1 167.0478 2.09
168.055 C10H6N3+ 1 168.0556 -3.94
169.0592 C9[13]CH6N3+ 1 169.0595 -1.68
170.0683 C10H8N3+ 1 170.0713 -17.77
171.0559 C8H5N5+ 1 171.0539 11.58
183.0662 C10H7N4+ 1 183.0665 -1.9
184.0502 C8H4N6+ 1 184.0492 5.52
184.0715 C10H8N4+ 1 184.0743 -15.38
185.0823 C10H9N4+ 1 185.0822 0.66
186.066 C8H6N6+ 1 186.0648 6.47
193.051 C11H5N4+ 1 193.0509 0.72
195.0663 C11H7N4+ 1 195.0665 -1.34
196.0699 C10[13]CH7N4+ 1 196.0704 -2.46
210.077 C11H8N5+ 1 210.0774 -2.18
211.081 C10[13]CH8N5+ 1 211.0813 -1.73
212.0931 C11H10N5+ 1 212.0931 0.34
213.0763 C9H7N7+ 1 213.0757 2.53
213.0976 C11H11N5+ 1 213.1009 -15.32
220.0612 C12H6N5+ 1 220.0618 -2.43
221.066 C12H7N5+ 1 221.0696 -16.32
227.1032 C11H11N6+ 1 227.104 -3.58
237.0885 C12H9N6+ 1 237.0883 0.81
238.0725 C12H8N5O+ 2 238.0723 0.86
238.0914 C11[13]CH9N6+ 1 238.0922 -3.58
254.1156 C12H12N7+ 1 254.1149 2.98
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
114.0336 844 10
116.0491 16196 197
117.054 1396 17
128.036 1088 13
129.0445 2224 27
131.0598 5736 69
141.044 81892 999
142.0504 12520 152
143.0597 26588 324
144.063 1528 18
153.0448 1984 24
156.0552 740 9
158.0712 452 5
159.0547 728 8
166.0389 2308 28
167.0481 780 9
168.055 59960 731
169.0592 4752 57
170.0683 480 5
171.0559 492 6
183.0662 8716 106
184.0502 664 8
184.0715 972 11
185.0823 4256 51
186.066 1064 12
193.051 7568 92
195.0663 31276 381
196.0699 2252 27
210.077 15180 185
211.081 1540 18
212.0931 3300 40
213.0763 580 7
213.0976 660 8
220.0612 5012 61
221.066 480 5
227.1032 612 7
237.0885 22392 273
238.0725 628 7
238.0914 2536 30
254.1156 1532 18
//
