ACCESSION: MSBNK-NAIST-KNA00101
RECORD_TITLE: Spermine; 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
CH$NAME: Spermine
CH$NAME: N,N'-Bis(3-aminopropyl)-1,4-butanediamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C10H26N4
CH$EXACT_MASS: 202.21575
CH$SMILES: NCCCNCCCCNCCCN
CH$IUPAC: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
CH$LINK: CAS
71-44-3
CH$LINK: CHEBI
15746
CH$LINK: KEGG
C00750
CH$LINK: KNAPSACK
C00001432
CH$LINK: NIKKAJI
J5.246I
CH$LINK: PUBCHEM 4012
CH$LINK: INCHIKEY
PFNFFQXMRSDOHW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9058781
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.274592 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 102.114906
PK$SPLASH: splash10-0udi-0930000000-4bb02118dea11e2101f8
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
100.111848 20377.373047 1
101.816254 30149.017578 1
102.016229 38389.183594 1
102.061008 61650.742188 2
102.082045 36205.003906 1
102.093345 19288.402344 1
102.097047 189852.875000 5
102.099580 20574.835938 1
102.100360 34335.093750 1
102.100944 19451.865234 1
102.102698 24515.064453 1
102.103478 24883.882813 1
102.104647 39126.445313 1
102.105232 27105.796875 1
102.105816 32029.181641 1
102.107180 29864.253906 1
102.108350 39745.015625 1
102.108740 40635.285156 1
102.109714 84238.953125 2
102.110299 63655.585938 2
102.111663 292504.218750 8
102.113417 668072.500000 18
102.114976 37075676.000000 999
102.116146 590405.437500 16
102.116731 590451.062500 16
102.118095 280499.250000 8
102.119070 87268.242188 2
102.119849 88734.703125 2
102.120629 36167.472656 1
102.121409 45373.269531 1
102.122578 35218.027344 1
102.123748 49540.476563 1
102.124917 46051.187500 1
102.126087 23617.996094 1
102.126867 26131.287109 1
102.128036 21337.841797 1
102.129206 24196.154297 1
102.129986 19932.984375 1
102.130766 24056.865234 1
102.132910 196006.062500 5
102.137005 19542.744141 1
102.147924 32809.000000 1
102.168792 65647.132813 2
102.213867 43238.332031 1
102.414819 27529.605469 1
102.612635 21818.185547 1
102.613617 298064.562500 8
102.614598 91326.343750 2
102.616365 3520278.500000 95
102.617543 58152.683594 2
102.618132 56320.796875 2
102.619507 28616.990234 1
103.117896 82918.929688 2
112.107981 25486.642578 1
112.109999 56789.445313 2
112.111793 3557129.250000 96
112.113138 50919.984375 1
112.113811 44362.304688 1
113.114905 96553.671875 3
129.112792 25078.572266 1
129.133578 34033.496094 1
129.136072 84818.281250 2
129.136904 69908.203125 2
129.138290 5507778.500000 148
129.140230 77666.218750 2
129.140784 73734.781250 2
129.143002 33291.300781 1
129.163795 24848.544922 1
130.141429 242436.484375 7
139.981382 23231.003906 1
141.138451 20173.769531 1
141.958171 80202.335938 2
146.134188 23728.982422 1
146.159217 38326.539063 1
146.160552 31437.486328 1
146.162221 92659.828125 2
146.164891 5789306.000000 156
146.167227 75238.210938 2
146.167895 72730.117188 2
146.170565 32081.384766 1
146.195604 26929.216797 1
147.168028 204524.218750 6
149.022561 83457.054688 2
149.023935 24993.314453 1
158.002177 32772.617188 1
158.960868 35014.171875 1
163.132278 162131.406250 4
170.095866 37292.421875 1
171.149125 968571.437500 26
172.151599 20337.714844 1
174.127150 277507.937500 7
179.063200 36529.558594 1
182.984328 159748.046875 4
186.195422 24298.621094 1
186.196382 22032.863281 1
186.955501 25184.421875 1
187.125577 116696.226563 3
199.179842 58725.355469 2
202.385211 19908.316406 1
203.071635 20723.564453 1
203.172247 80976.976563 2
203.205619 23184.267578 1
203.207807 31527.419922 1
203.209996 28779.599609 1
203.213279 124571.593750 3
203.218203 307307.468750 8
203.219845 240293.171875 6
203.222581 21388796.000000 576
203.225864 234184.625000 6
203.227506 237313.765625 6
203.231884 110977.171875 3
203.236262 32878.843750 1
203.240640 23382.031250 1
203.272934 78394.187500 2
203.373695 20082.628906 1
203.500301 18950.564453 1
204.219419 113916.539063 3
204.226034 1948090.250000 52
204.229342 22002.685547 1
204.230996 19308.732422 1
205.228608 54352.695313 1
223.062608 139541.671875 4
233.173293 37878.906250 1
279.157671 48414.238281 1
297.252717 301292.593750 8
297.256589 41382.054688 1
297.753816 59381.554688 2
298.255211 19535.195313 1
391.282894 1722858.750000 46
392.286254 205528.015625 6
393.289058 24572.447266 1
426.356690 30124.880859 1
436.341219 19743.445313 1
441.412091 26404.449219 1
//
