ACCESSION: MSBNK-LCSB-LU063805
RECORD_TITLE: Triamterene; LC-ESI-QFT; MS2; CE: 75; 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 6227
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6226
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 32514151.53125
MS$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$SPLASH: splash10-0uy0-0950000000-a0645e274793bb5576e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.57
53.0387 C4H5+ 1 53.0386 1.73
55.0291 C2H3N2+ 1 55.0291 0.06
65.0134 C3HN2+ 1 65.0134 -0.17
67.029 C3H3N2+ 1 67.0291 -1.19
68.0243 C2H2N3+ 1 68.0243 -0.62
77.0386 C6H5+ 1 77.0386 0.26
80.0243 C3H2N3+ 1 80.0243 -0.71
82.0399 C3H4N3+ 1 82.04 -0.57
89.0384 C7H5+ 1 89.0386 -1.65
92.0243 C4H2N3+ 1 92.0243 -0.53
95.0491 C4H5N3+ 1 95.0478 13.75
97.0509 C3H5N4+ 1 97.0509 0.33
103.0418 C7H5N+ 1 103.0417 1.5
104.0494 C7H6N+ 1 104.0495 -0.6
105.0448 C6H5N2+ 1 105.0447 0.48
106.0651 C7H8N+ 1 106.0651 -0.59
107.0352 C4H3N4+ 1 107.0352 -0.54
109.051 C4H5N4+ 1 109.0509 1.36
116.0494 C8H6N+ 1 116.0495 -0.48
117.0572 C8H7N+ 1 117.0573 -0.51
118.065 C8H8N+ 1 118.0651 -1.44
122.06 C5H6N4+ 1 122.0587 10.57
124.0618 C4H6N5+ 1 124.0618 0.34
128.0368 C8H4N2+ 1 128.0369 -0.96
129.0447 C8H5N2+ 1 129.0447 -0.22
131.0603 C8H7N2+ 1 131.0604 -0.64
132.0443 C6H4N4+ 1 132.043 9.83
133.076 C8H9N2+ 1 133.076 -0.13
134.0461 C5H4N5+ 1 134.0461 -0.16
134.06 C6H6N4+ 1 134.0587 9.38
136.0757 C6H8N4+ 1 136.0743 9.85
141.0447 C9H5N2+ 1 141.0447 -0.41
142.0526 C9H6N2+ 1 142.0525 0.04
143.0603 C9H7N2+ 1 143.0604 -0.37
144.0555 C8H6N3+ 1 144.0556 -0.65
148.0756 C7H8N4+ 1 148.0743 8.53
153.0448 C10H5N2+ 1 153.0447 0.43
156.0554 C9H6N3+ 1 156.0556 -1.46
158.0712 C9H8N3+ 1 158.0713 -0.53
159.0552 C7H5N5+ 1 159.0539 8.07
161.0708 C7H7N5+ 1 161.0696 7.63
166.0401 C10H4N3+ 1 166.04 0.92
167.0476 C10H5N3+ 1 167.0478 -1.07
168.0556 C10H6N3+ 1 168.0556 -0.32
169.0395 C8H3N5+ 1 169.0383 7.04
169.0633 C10H7N3+ 1 169.0634 -1.02
170.0712 C10H8N3+ 1 170.0713 -0.64
171.0553 C8H5N5+ 1 171.0539 7.89
176.0679 C6H6N7+ 1 176.0679 -0.03
183.0665 C10H7N4+ 1 183.0665 0.12
184.0506 C8H4N6+ 1 184.0492 7.54
184.0746 C10H8N4+ 1 184.0743 1.62
185.0822 C10H9N4+ 1 185.0822 -0.01
186.0661 C8H6N6+ 1 186.0648 7.01
193.0509 C11H5N4+ 1 193.0509 0.14
194.0587 C11H6N4+ 1 194.0587 0.25
195.0665 C11H7N4+ 1 195.0665 -0.12
196.0505 C9H4N6+ 1 196.0492 6.62
209.0698 C11H7N5+ 1 209.0696 0.75
210.0774 C11H8N5+ 1 210.0774 -0.32
211.0615 C9H5N7+ 1 211.0601 6.82
211.0854 C11H9N5+ 1 211.0852 0.94
212.093 C11H10N5+ 1 212.0931 -0.48
213.077 C9H7N7+ 1 213.0757 5.81
220.0617 C12H6N5+ 1 220.0618 -0.53
227.1039 C11H11N6+ 1 227.104 -0.25
235.0721 C12H7N6+ 1 235.0727 -2.51
237.0882 C12H9N6+ 1 237.0883 -0.38
239.0917 C11H9N7+ 1 239.0914 1.34
252.099 C12H10N7+ 1 252.0992 -0.87
254.1147 C12H12N7+ 1 254.1149 -0.52
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
51.023 9703.6 1
53.0387 27901.2 4
55.0291 56268.9 8
65.0134 6483.2 1
67.029 65642 10
68.0243 22639.4 3
77.0386 26270 4
80.0243 52074.8 8
82.0399 153288.9 23
89.0384 35921.2 5
92.0243 603042.2 93
95.0491 76901.2 11
97.0509 8947.5 1
103.0418 24367.2 3
104.0494 6167732 954
105.0448 29019.8 4
106.0651 12547.9 1
107.0352 138576.5 21
109.051 15735.1 2
116.0494 866167.4 134
117.0572 21223.8 3
118.065 13221.2 2
122.06 23539.2 3
124.0618 15162.9 2
128.0368 19770.2 3
129.0447 59614.5 9
131.0603 168027.3 26
132.0443 24751.3 3
133.076 15593.9 2
134.0461 164477 25
134.06 116888.5 18
136.0757 10949 1
141.0447 694999.1 107
142.0526 204317.2 31
143.0603 2182680.5 337
144.0555 10344 1
148.0756 11078.3 1
153.0448 37989.1 5
156.0554 22086.6 3
158.0712 82084.4 12
159.0552 24111.3 3
161.0708 145000.5 22
166.0401 24361.5 3
167.0476 7354.6 1
168.0556 3080192.2 476
169.0395 8643.8 1
169.0633 33423 5
170.0712 47292.5 7
171.0553 23183.1 3
176.0679 9618.5 1
183.0665 557768.9 86
184.0506 7626.2 1
184.0746 14636.2 2
185.0822 478696.1 74
186.0661 161937.7 25
193.0509 243582.5 37
194.0587 8024.9 1
195.0665 3199841.2 495
196.0505 14884.7 2
209.0698 9426.9 1
210.0774 1377916.1 213
211.0615 12385.9 1
211.0854 7497.3 1
212.093 795629.4 123
213.077 272899.3 42
220.0617 384941.1 59
227.1039 252763.6 39
235.0721 14219.7 2
237.0882 6455263 999
239.0917 9366 1
252.099 35658.5 5
254.1147 1204631.1 186
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