ACCESSION: MSBNK-Keio_Univ-KO004141
RECORD_TITLE: Tolazoline; 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 T030

CH$NAME: Tolazoline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₂N₂
CH$EXACT_MASS: 160.10005
CH$SMILES: c(c2)ccc(c2)CC(N1)=NCC1
CH$IUPAC: InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)
CH$LINK: KEGG C08199
CH$LINK: INCHIKEY JIVZKJJQOZQXQB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3023683

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$FOCUSED_ION: PRECURSOR_M/Z 161
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-c543ee9f104cc9558d70
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  38.700 69307.0 1
  41.100 158416.0 2
  42.000 133663.5 1
  44.100 5747530.5 58
  45.200 188119.0 2
  51.200 89109.0 1
  54.000 113861.5 1
  55.300 410891.5 4
  56.200 128713.0 1
  63.200 450495.5 5
  65.200 13752489.0 139
  66.200 29703.0 1
  69.200 34653.5 1
  71.100 336634.0 3
  77.000 1331684.5 13
  78.300 143564.5 1
  79.200 490099.5 5
  80.900 108911.0 1
  82.800 34653.5 1
  83.400 297030.0 3
  84.300 1158417.0 12
  89.200 594060.0 6
  90.100 450495.5 5
  91.000 98960495.0 999
  93.200 49505.0 1
  95.200 108911.0 1
  102.200 59406.0 1
  103.200 2391091.5 24
  104.000 391089.5 4
  105.200 351485.5 4
  106.200 628713.5 6
  115.300 371287.5 4
  116.100 504951.0 5
  117.000 1143565.5 12
  118.200 306931.0 3
  127.800 49505.0 1
  130.200 579208.5 6
  132.100 212871.5 2
  132.900 24752.5 1
  143.000 64356.5 1
  145.000 34653.5 1
  159.000 103960.5 1
  160.400 158416.0 2
  161.300 356436.0 4
//