ACCESSION: MSBNK-NAIST-KNA00165
RECORD_TITLE: Guanine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] Guanine (exact mass = 151.04941) and 3,4-Dihydroxy-L-phenylalanine (exact mass = 197.06881) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.
CH$NAME: Guanine
CH$NAME: 2-Amino-6-hydroxypurine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H5N5O
CH$EXACT_MASS: 151.04941
CH$SMILES: C1=NC2=C(N1)C(=O)N=C(N2)N
CH$IUPAC: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
CH$LINK: CAS
73-40-5
CH$LINK: CHEBI
16235
CH$LINK: KEGG
C00242
CH$LINK: KNAPSACK
C00001501
CH$LINK: NIKKAJI
J9.344K
CH$LINK: PUBCHEM 3541
CH$LINK: INCHIKEY
UYTPUPDQBNUYGX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9052476
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.473787 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 152.056549
PK$SPLASH: splash10-0udi-0901000000-2864e73c83444d566e9a
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
102.054776 90012.304688 1
110.034570 100561.687500 1
119.034826 153219.687500 1
128.045383 179427.828125 2
134.081185 60582.773438 1
136.033941 102650.179688 1
136.057019 152437.453125 1
136.059118 512913.406250 5
136.060017 371470.875000 4
136.061516 26891172.000000 255
136.063614 467540.500000 4
136.064214 460564.437500 4
136.066612 140208.406250 1
136.089400 104382.843750 1
137.045596 94657.750000 1
137.058627 287767.656250 3
137.064689 1285456.125000 12
139.038624 87858.890625 1
151.514362 89121.546875 1
151.874319 102744.671875 1
151.958493 143942.171875 1
151.995651 109319.195313 1
152.013704 57592.914063 1
152.020785 57151.953125 1
152.023971 366410.875000 3
152.029990 59020.218750 1
152.037072 58703.812500 1
152.038488 83765.101563 1
152.042738 126833.648438 1
152.044154 124576.750000 1
152.045571 122699.109375 1
152.046279 102648.140625 1
152.047695 137458.375000 1
152.048404 57163.750000 1
152.050883 622541.000000 6
152.053716 1984477.750000 19
152.054778 1634030.125000 16
152.056549 105148480.000000 999
152.058674 1651846.125000 16
152.059382 1665623.125000 16
152.062216 508484.531250 5
152.063987 167506.843750 2
152.065758 143756.890625 1
152.066820 135916.437500 1
152.068237 160490.812500 2
152.069654 140425.031250 1
152.071779 84217.218750 1
152.073905 83799.117188 1
152.075321 70859.171875 1
152.076738 75104.726563 1
152.078864 59064.144531 1
152.082406 59737.390625 1
152.089137 376998.062500 4
152.117483 115470.539063 1
152.154700 156858.750000 1
152.239107 127068.343750 1
152.601651 81837.078125 1
153.040204 1191746.125000 11
153.053436 1112049.125000 11
153.056655 100109.500000 1
153.059516 4777636.500000 45
153.062378 81441.359375 1
154.059797 63204.082031 1
158.002177 67341.101563 1
163.132671 54505.324219 1
167.056156 79945.945313 1
171.148702 710729.937500 7
174.127584 325543.500000 3
181.049244 896717.500000 9
182.984328 85636.859375 1
187.125577 99783.187500 1
194.117473 409400.593750 4
196.060395 152318.781250 1
197.930554 70864.726563 1
198.027369 161570.343750 2
198.057375 58330.222656 1
198.059481 59346.160156 1
198.062640 58694.839844 1
198.067378 254454.437500 2
198.071590 873641.187500 8
198.073170 667137.562500 6
198.075803 53107796.000000 505
198.079489 746908.812500 7
198.080542 741518.000000 7
198.084228 234752.437500 2
198.086861 78864.992188 1
198.093180 68564.687500 1
198.095287 64503.285156 1
198.124781 179605.546875 2
198.166401 53874.773438 1
198.221739 59909.566406 1
198.347257 56152.984375 1
199.072631 54495.964844 1
199.074753 72675.304688 1
199.076345 62030.675781 1
199.078997 4709947.500000 45
199.082181 59584.511719 1
199.083773 60505.714844 1
199.179311 110591.140625 1
200.079141 174267.031250 2
210.075326 212204.046875 2
222.111063 74894.828125 1
224.127351 254384.953125 2
242.561077 141023.343750 1
284.098577 1995954.500000 19
285.100672 87292.687500 1
287.110725 857743.250000 8
303.098233 169150.125000 2
303.106207 12835666.000000 122
303.112188 164915.218750 2
303.115178 142865.015625 1
304.101418 129499.265625 1
304.108430 814984.375000 8
306.202726 72888.937500 1
307.083094 2766488.250000 26
307.583792 311921.593750 3
308.079586 71387.960938 1
348.069074 1856865.500000 18
349.072120 83402.695313 1
349.115240 126523.820313 1
349.125097 9885572.000000 94
349.132490 119950.164063 1
349.134955 107209.265625 1
350.120341 65115.316406 1
350.127766 880991.250000 8
391.282894 410580.187500 4
392.284786 75825.726563 1
395.142987 406691.593750 4
396.146347 62831.058594 1
435.145442 321203.343750 3
436.148462 54649.332031 1
454.153607 615147.687500 6
481.163731 172794.171875 2
499.116803 486862.781250 5
526.334395 62758.722656 1
542.329516 73341.437500 1
588.349282 80023.734375 1
613.157071 1202559.750000 11
614.162049 164567.953125 2
615.152208 68447.242188 1
756.253297 132992.859375 1
764.207335 103925.796875 1
802.272291 91057.437500 1
//