ACCESSION: MSBNK-Keio_Univ-KO008994
RECORD_TITLE: Harmaline; LC-ESI-IT; MS2; m/z: 215; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H027

CH$NAME: Harmaline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₄N₂O
CH$EXACT_MASS: 214.11061
CH$SMILES: COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1
CH$IUPAC: InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,14H,5-6H2,1-2H3
CH$LINK: CAS 304-21-2
CH$LINK: KEGG C06536
CH$LINK: PUBCHEM 8766
CH$LINK: INCHIKEY QJOZJXNKVMFAET-UHFFFAOYSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.95

MS$FOCUSED_ION: PRECURSOR_M/Z 215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0920000000-7ebb603e891bb1211b09
PK$ANNOTATION: m/z struct. num formula mass
  174.1 1 1 C11H12NO 174.09189
  200.1 0 1 C13H14NO 200.10754
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  61.2 2.30 1
  62.1 2.70 1
  68.2 853.43 26
  69.2 42.57 1
  70.1 35.04 1
  77.2 7.43 1
  81.1 386.28 12
  82.1 11.70 1
  83.1 6.60 1
  87.0 7.63 1
  89.0 6.27 1
  91.1 17.73 1
  92.8 3.30 1
  95.1 25.77 1
  96.1 12.73 1
  97.1 24.60 1
  99.0 75.94 2
  100.0 11.40 1
  101.2 4.87 1
  105.1 28.70 1
  107.1 35.00 1
  108.0 4.50 1
  109.1 16.47 1
  110.3 2.87 1
  111.2 37.37 1
  115.1 3.97 1
  117.1 30.13 1
  118.1 1.83 1
  119.1 10.57 1
  121.1 2.37 1
  123.1 4.10 1
  127.1 10.87 1
  128.1 15.97 1
  129.1 86.07 3
  130.1 6.50 1
  131.1 68.60 2
  132.1 30.57 1
  133.1 14.13 1
  134.0 14.77 1
  136.1 37.97 1
  137.0 14.17 1
  138.9 1.27 1
  141.0 104.10 3
  142.0 68.30 2
  143.1 222.51 7
  144.1 63.90 2
  145.1 101.90 3
  146.1 27.27 1
  147.1 65.14 2
  148.1 1752.69 53
  149.0 49.70 2
  150.1 5.20 1
  151.1 4.17 1
  154.0 1.40 1
  155.1 136.61 4
  156.0 2.03 1
  157.0 330.84 10
  158.0 163.10 5
  159.1 910.40 28
  160.0 223.91 7
  161.1 12.07 1
  162.1 22.37 1
  163.1 18.47 1
  164.0 3.23 1
  165.2 4.73 1
  166.0 10.90 1
  167.1 298.64 9
  168.0 51.90 2
  169.0 54.54 2
  170.1 21.37 1
  171.1 39.60 1
  172.1 1115.91 34
  173.1 282.24 9
  174.1 32876.47 999
  175.1 3158.57 96
  176.1 171.01 5
  177.0 20.17 1
  178.4 8.57 1
  179.1 16.33 1
  180.1 6.20 1
  181.3 6.07 1
  183.1 689.79 21
  184.1 267.48 8
  185.1 89.97 3
  186.1 226.64 7
  187.1 87.70 3
  188.1 536.68 16
  189.2 50.94 2
  191.0 15.93 1
  192.6 30.57 1
  195.1 2.77 1
  196.2 4.97 1
  197.1 18.90 1
  198.1 9460.07 287
  199.1 1472.48 45
  200.1 12360.48 376
  201.1 1215.57 37
  202.1 42.63 1
  203.1 16.73 1
  215.1 100.17 3
  216.1 256.17 8
  217.2 57.57 2
  218.2 6.67 1
  228.2 10.47 1
  229.9 5.67 1
  235.0 5.17 1
//