ACCESSION: MSBNK-NAIST-KNA00463
RECORD_TITLE: Spermine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] Spermine (exact mass = 202.21575) and Spermidine (exact mass = 145.1579) 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$NAME: Spermine
CH$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 3.287365 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 102.114944

PK$SPLASH: splash10-0udi-0940000000-cb844f2e1e2e26620e89
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  100.112037 77785.812500 3
  101.816254 25643.068359 1
  102.014283 34438.359375 1
  102.061203 49798.316406 2
  102.063345 19060.843750 1
  102.081460 39499.292969 1
  102.097047 195080.234375 6
  102.099191 30373.238281 1
  102.102308 23885.462891 1
  102.105232 22993.794922 1
  102.106206 37456.328125 1
  102.106986 43866.195313 1
  102.108350 45507.628906 1
  102.108934 32532.894531 1
  102.109714 71494.203125 2
  102.110494 35143.304688 1
  102.111858 186553.812500 6
  102.113222 510646.562500 16
  102.114976 31000000.000000 999
  102.115951 665138.875000 21
  102.116536 498295.406250 16
  102.118290 230627.984375 7
  102.119070 35589.636719 1
  102.119849 63029.382813 2
  102.120629 37636.492188 1
  102.121409 45517.230469 1
  102.122578 29227.878906 1
  102.123358 42100.757813 1
  102.124138 21077.179688 1
  102.124722 22429.515625 1
  102.125307 20098.937500 1
  102.127452 19467.533203 1
  102.130766 29376.779297 1
  102.132910 197504.500000 6
  102.148509 38744.609375 1
  102.166647 20745.503906 1
  102.168792 60483.437500 2
  102.215623 36903.496094 1
  102.415015 24352.474609 1
  102.613420 148324.718750 5
  102.614598 55304.210938 2
  102.616365 2636058.000000 85
  102.618132 38385.917969 1
  102.619703 15529.108398 1
  102.634432 16241.598633 1
  103.117896 47823.285156 2
  110.019746 19224.812500 1
  112.091167 19027.982422 1
  112.109775 56079.437500 2
  112.110447 25974.650391 1
  112.111793 3362939.250000 108
  112.113811 52249.507813 2
  112.115604 18422.599609 1
  112.132424 20661.292969 1
  113.115132 110469.281250 4
  128.570266 20821.027344 1
  129.113069 31354.722656 1
  129.133855 27284.931641 1
  129.135795 79664.921875 3
  129.136904 46703.023438 2
  129.138567 5546827.000000 179
  129.140784 84731.523438 3
  129.143279 31685.777344 1
  129.164072 30362.826172 1
  130.141709 211512.515625 7
  137.132305 31764.878906 1
  139.982008 48658.191406 2
  141.945712 19158.927734 1
  141.958171 68803.085938 2
  146.134188 27108.324219 1
  146.159551 23093.560547 1
  146.160552 25559.441406 1
  146.161887 77881.953125 3
  146.162888 45759.746094 1
  146.164891 5590183.500000 180
  146.167895 79469.945313 3
  146.170565 33167.230469 1
  146.195604 27068.001953 1
  147.168028 235217.765625 8
  149.022904 99355.523438 3
  158.002552 28340.671875 1
  158.096003 21252.644531 1
  158.960868 33493.863281 1
  163.132671 105580.968750 3
  163.134246 15850.034180 1
  170.095447 23284.257813 1
  171.137707 32434.207031 1
  171.149125 1139128.500000 37
  171.152509 16219.793945 1
  172.152025 39313.976563 1
  174.127584 308363.468750 10
  179.062747 35140.332031 1
  182.984796 98823.070313 3
  186.184385 16185.942383 1
  186.195902 42622.460938 1
  186.955501 31546.089844 1
  187.126060 168829.062500 5
  190.992536 16820.804688 1
  195.122110 15973.887695 1
  199.180373 67234.507813 2
  202.384667 19688.001953 1
  202.940515 19294.537109 1
  203.071635 24475.791016 1
  203.128494 20005.658203 1
  203.172247 95801.296875 3
  203.178264 17074.429688 1
  203.198506 17411.537109 1
  203.200147 27411.957031 1
  203.204524 19271.669922 1
  203.205619 21842.957031 1
  203.207807 33520.664063 1
  203.209996 27976.064453 1
  203.213826 106628.507813 3
  203.215468 87445.437500 3
  203.217656 284431.531250 9
  203.219298 147565.031250 5
  203.222581 21851512.000000 704
  203.227506 256890.218750 8
  203.231884 110734.390625 4
  203.234620 23487.265625 1
  203.236809 36064.644531 1
  203.241187 23879.912109 1
  203.244471 20274.072266 1
  203.246113 22290.103516 1
  203.272934 98553.281250 3
  203.317281 21022.996094 1
  203.374243 26757.089844 1
  203.505784 20565.765625 1
  204.065710 18091.099609 1
  204.219970 196399.234375 6
  204.226034 2180085.750000 70
  204.228791 33006.265625 1
  204.230996 20778.742188 1
  205.228608 42242.597656 1
  223.062608 47508.238281 2
  228.231451 17131.263672 1
  233.173966 50841.535156 2
  240.211426 16255.801758 1
  277.199902 16363.252930 1
  279.157671 33336.339844 1
  282.220291 20465.400391 1
  297.252717 89640.695313 3
  297.256589 24983.177734 1
  297.753816 30215.828125 1
  303.146081 22543.859375 1
  391.282894 971323.000000 31
  392.286254 137731.625000 4
  426.355027 17779.281250 1
  436.339497 21313.240234 1
  441.412091 16899.316406 1
//