ACCESSION: MSBNK-Metabolon-MT000019
RECORD_TITLE: Cotinine; LC-ESI-IT; MS2; m/z: 177.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Cotinine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₂N₂O
CH$EXACT_MASS: 176.09496
CH$SMILES: O=C(C2)N(C)C([H])(C2)c(c1)cncc1
CH$IUPAC: InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
CH$LINK: CAS 486-56-6
CH$LINK: HMDB HMDB01046
CH$LINK: INCHIKEY UIKROCXWUNQSPJ-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID1047576

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 177.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0002-4900000000-b61b0ebdf6a74982c5bb
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  56.2 0.5 5
  60.2 0.5 5
  68.1 0.7 7
  69.2 0.3 3
  70.2 1.0 10
  71.3 0.2 2
  80.1 64.6 645
  81.2 3.5 35
  82.2 0.3 3
  84.2 0.2 2
  94.2 1.3 13
  95.2 0.2 2
  98.1 71.7 716
  99.1 4.4 44
  103.0 0.6 6
  106.2 0.3 3
  108.1 0.2 2
  110.1 0.6 6
  118.2 12.0 120
  119.2 2.3 23
  120.1 3.4 34
  121.2 0.4 4
  122.2 0.2 2
  130.1 0.6 6
  131.1 0.3 3
  132.1 0.6 6
  133.1 0.3 3
  134.1 0.8 8
  135.2 0.6 6
  136.2 0.5 5
  144.1 0.1 1
  146.1 100.0 999
  147.1 10.4 104
  148.1 3.8 38
  149.1 35.0 350
  150.1 2.6 26
  158.1 0.4 4
  159.1 3.7 37
  160.1 3.1 31
  161.2 0.6 6
  162.1 0.3 3
  163.1 0.2 2
  177.1 86.8 867
  178.1 13.8 138
//