ACCESSION: MSBNK-Keio_Univ-KO002207
RECORD_TITLE: Anabasine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A068

CH$NAME: Anabasine
CH$NAME: (-)-Anabasine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₄N₂
CH$EXACT_MASS: 162.11570
CH$SMILES: C(C2)CNC(C2)c(c1)cncc1
CH$IUPAC: InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1
CH$LINK: CAS 494-52-0
CH$LINK: KEGG C11357
CH$LINK: NIKKAJI J3.284K
CH$LINK: PUBCHEM SID:13532
CH$LINK: INCHIKEY MTXSIJUGVMTTMU-JTQLQIEISA-N
CH$LINK: COMPTOX DTXSID9041607

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 163
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-015c-9500000000-e544e6063584e2fca5a8
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  39.200 193069.5 7
  41.200 391089.5 14
  42.300 34653.5 1
  43.000 39604.0 1
  44.100 39604.0 1
  44.600 19802.0 1
  45.900 74257.5 3
  51.300 193069.5 7
  53.100 1004951.5 35
  55.200 475248.0 16
  56.200 1841586.0 64
  57.100 34653.5 1
  63.000 108911.0 4
  63.800 59406.0 2
  65.100 14084172.5 488
  66.000 712872.0 25
  67.100 1638615.5 57
  67.900 113861.5 4
  69.300 163366.5 6
  70.000 237624.0 8
  75.200 19802.0 1
  76.600 113861.5 4
  77.000 2331685.5 81
  77.900 4435648.0 154
  79.100 3410894.5 118
  80.000 19297049.0 669
  82.100 198020.0 7
  84.200 6628719.5 230
  89.000 2643567.0 92
  90.000 6198026.0 215
  91.000 26326759.0 913
  92.100 10341594.5 359
  93.200 8252483.5 286
  94.100 1485150.0 51
  95.100 89109.0 3
  95.900 336634.0 12
  100.900 64356.5 2
  101.700 128713.0 4
  103.200 1267328.0 44
  104.200 603961.0 21
  105.300 361386.5 13
  106.100 3227726.0 112
  107.200 64356.5 2
  109.900 222772.5 8
  114.100 29703.0 1
  115.300 658416.5 23
  116.500 801981.0 28
  117.100 28811910.0 999
  118.200 11287140.0 391
  119.400 153465.5 5
  120.200 509901.5 18
  126.400 19802.0 1
  127.100 247525.0 9
  127.900 683169.0 24
  129.300 222772.5 8
  130.000 15569322.5 540
  131.200 584159.0 20
  131.800 569307.5 20
  133.100 34653.5 1
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  141.200 24752.5 1
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  144.200 861387.0 30
  144.900 29703.0 1
//