ACCESSION: MSBNK-Keio_Univ-KO004139
RECORD_TITLE: Tolazoline; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-03di-4900000000-54d799a1c61663a2e513
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  42.000 19802.0 1
  42.800 39604.0 1
  44.100 7455453.0 48
  45.200 361386.5 2
  56.300 188119.0 1
  58.200 49505.0 1
  65.100 49505.0 1
  71.100 49505.0 1
  71.900 19802.0 1
  77.100 64356.5 1
  79.100 103960.5 1
  80.100 24752.5 1
  82.100 34653.5 1
  82.400 39604.0 1
  83.400 301980.5 2
  84.300 821783.0 5
  91.200 71410962.5 455
  91.900 29703.0 1
  93.900 34653.5 1
  98.200 79208.0 1
  101.900 24752.5 1
  103.200 3242577.5 21
  105.000 1460397.5 9
  106.000 1613863.0 10
  111.400 19802.0 1
  115.200 707921.5 5
  116.100 643565.0 4
  117.200 1841586.0 12
  117.900 1811883.0 12
  120.100 188119.0 1
  126.200 34653.5 1
  128.300 44554.5 1
  129.900 900991.0 6
  131.200 64356.5 1
  132.100 3366340.0 21
  133.000 1445546.0 9
  133.900 29703.0 1
  142.300 29703.0 1
  142.800 84158.5 1
  144.100 391089.5 2
  146.000 49505.0 1
  159.100 297030.0 2
  160.300 1232674.5 8
  161.200 156737780.5 999
  162.000 29703.0 1
//