ACCESSION: MSBNK-Keio_Univ-KO009021
RECORD_TITLE: Lumichrome; LC-ESI-IT; MS2; m/z: 243; [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 L010

CH$NAME: Lumichrome
CH$NAME: 7,8-Dimethylalloxazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₀N₄O₂
CH$EXACT_MASS: 242.08038
CH$SMILES: O=C(N3)Nc(n1)c(C(=O)3)nc(c2)c(cc(C)c(C)2)1
CH$IUPAC: InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
CH$LINK: CAS 1086-80-2
CH$LINK: CHEBI 17781
CH$LINK: CHEMPDB LUM
CH$LINK: KEGG C01727
CH$LINK: PUBCHEM 4864
CH$LINK: INCHIKEY ZJTJUVIJVLLGSP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70148600

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 0.85

MS$FOCUSED_ION: PRECURSOR_M/Z 243
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00xr-1960000000-52c2b7935c2b9969b017
PK$ANNOTATION: m/z struct. num formula mass
  172.1 1 1 C10H10N3 172.08747
  200.1 0 1 C11H10N3O 200.08239
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
  69.2 30.63 10
  71.2 47.30 16
  72.2 1.44 1
  73.1 8.69 3
  74.2 11.88 4
  75.0 1.00 1
  77.1 11.69 4
  78.0 0.75 1
  79.1 394.33 135
  80.1 1.38 1
  81.2 60.50 21
  82.2 13.69 5
  83.1 101.62 35
  84.2 8.00 3
  85.2 41.00 14
  86.2 3.62 1
  88.2 24.62 8
  89.2 4.19 1
  89.9 5.37 2
  91.2 21.06 7
  93.1 12.63 4
  94.2 11.37 4
  95.1 67.93 23
  96.2 7.00 2
  97.1 101.18 35
  98.0 16.44 6
  99.1 71.43 24
  100.2 2.94 1
  101.0 17.12 6
  102.1 6.19 2
  103.0 27.31 9
  105.1 131.87 45
  106.1 18.63 6
  107.1 44.06 15
  108.1 0.88 1
  109.1 70.06 24
  110.2 18.63 6
  111.1 118.05 40
  112.1 17.56 6
  113.1 28.44 10
  114.1 27.25 9
  115.1 14.69 5
  116.0 10.50 4
  117.1 25.44 9
  118.1 7.81 3
  119.0 53.06 18
  119.9 53.24 18
  121.0 62.06 21
  122.2 1.50 1
  123.1 53.43 18
  124.0 23.31 8
  125.1 96.11 33
  126.1 4.00 1
  127.1 19.25 7
  128.1 3.25 1
  129.0 22.81 8
  130.1 34.37 12
  131.1 15.38 5
  132.1 12.25 4
  133.1 44.18 15
  134.1 8.69 3
  135.1 69.38 24
  136.1 1.81 1
  137.1 27.93 10
  139.2 50.49 17
  140.2 7.06 2
  141.0 39.12 13
  142.2 8.62 3
  143.1 60.93 21
  144.2 46.06 16
  145.1 90.75 31
  146.1 8.06 3
  147.1 25.00 9
  148.1 0.81 1
  149.1 24.12 8
  150.2 11.00 4
  151.1 3.75 1
  152.1 4.81 2
  153.1 18.18 6
  154.1 15.50 5
  155.1 89.37 31
  157.0 103.74 35
  158.2 29.81 10
  159.0 94.18 32
  160.1 21.31 7
  161.0 611.89 209
  162.0 2.37 1
  163.1 66.62 23
  164.1 27.00 9
  165.1 14.44 5
  166.3 8.56 3
  167.2 37.19 13
  168.2 23.68 8
  169.1 67.13 23
  170.1 37.38 13
  171.1 45.75 16
  172.1 2925.05 999
  173.1 179.93 61
  174.1 333.54 114
  175.2 9.44 3
  176.1 1.63 1
  177.1 27.69 9
  178.1 4.06 1
  179.1 36.87 13
  180.2 8.44 3
  181.1 57.18 20
  182.1 21.69 7
  183.1 46.93 16
  184.0 6.50 2
  185.0 385.86 132
  186.1 21.12 7
  187.1 103.18 35
  189.2 5.25 2
  190.1 161.16 55
  191.1 78.81 27
  192.3 5.37 2
  193.1 1.94 1
  194.2 16.00 5
  195.1 80.94 28
  196.1 187.36 64
  197.1 176.55 60
  198.0 80.99 28
  199.1 249.36 85
  200.1 1052.17 359
  201.1 59.74 20
  202.1 1.75 1
  203.1 9.62 3
  204.2 2.06 1
  205.1 96.81 33
  206.2 43.43 15
  207.1 85.55 29
  208.2 4.06 1
  209.1 217.92 74
  210.1 97.62 33
  211.1 20.12 7
  212.2 1.81 1
  213.2 51.00 17
  214.1 24.88 8
  215.2 44.99 15
  216.1 1836.25 627
  217.1 20.75 7
  218.1 146.68 50
  221.1 29.19 10
  222.2 44.62 15
  223.2 390.86 133
  224.2 156.24 53
  225.1 365.90 125
  226.1 35.62 12
  227.1 15.06 5
  228.1 2.69 1
  229.2 6.19 2
  234.1 3.31 1
  238.2 5.19 2
  241.1 130.99 45
  242.1 71.75 25
  243.1 106.63 36
  244.1 454.74 155
  245.2 8.81 3
  246.6 12.62 4
  250.9 2.44 1
  256.0 3.56 1
  257.0 23.06 8
  257.9 1.94 1
  259.1 7.00 2
  260.3 1.06 1
  261.1 8.50 3
  262.1 3.25 1
  268.2 1.50 1
  276.9 1.63 1
  280.1 3.56 1
  280.9 13.25 5
  283.2 10.88 4
//