ACCESSION: MSBNK-Keio_Univ-KO009117
RECORD_TITLE: Methylene blue; LC-ESI-IT; MS2; m/z: 284; [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 M047

CH$NAME: Methylene blue
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₈N₃S⁺
CH$EXACT_MASS: 284.12214
CH$SMILES: CN(C)c(c3)cc([s+1]1)c(c3)nc(c2)c(cc(N(C)C)c2)1
CH$IUPAC: InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
CH$LINK: CAS 61-73-4
CH$LINK: KEGG C00220
CH$LINK: NIKKAJI J237.220G
CH$LINK: PUBCHEM SID:3520
CH$LINK: INCHIKEY RBTBFTRPCNLSDE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3047009

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 0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 284
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-014i-0090000000-66627aab76bec0253023
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  79.2 4.07 1
  81.1 126.91 4
  82.2 14.42 1
  83.1 5.72 1
  84.2 18.86 1
  85.2 68.32 2
  86.2 2.31 1
  89.2 22.04 1
  91.1 139.36 5
  93.1 21.59 1
  95.1 151.22 5
  96.1 13.24 1
  97.1 86.46 3
  98.2 5.04 1
  99.0 27.83 1
  100.0 8.14 1
  101.0 13.07 1
  102.1 341.55 12
  103.0 14.17 1
  105.0 54.28 2
  106.1 2.24 1
  107.1 11.76 1
  109.1 133.25 5
  110.1 19.59 1
  111.1 36.04 1
  112.1 8.52 1
  113.0 9.66 1
  116.2 25.38 1
  117.1 53.80 2
  117.9 6.48 1
  119.0 4.86 1
  120.1 20.83 1
  121.1 11.45 1
  123.1 44.18 2
  124.2 7.24 1
  125.0 60.45 2
  126.7 2.31 1
  129.1 9.76 1
  130.1 5.93 1
  132.0 9.21 1
  133.1 7.55 1
  134.0 14.93 1
  135.2 34.00 1
  137.1 124.91 4
  138.1 15.62 1
  139.2 20.42 1
  143.2 6.69 1
  144.1 30.52 1
  145.1 44.94 2
  146.1 8.28 1
  148.1 6.41 1
  151.1 29.55 1
  152.0 178.60 6
  153.0 66.87 2
  154.0 4.04 1
  155.2 11.24 1
  159.1 14.69 1
  160.2 5.83 1
  162.0 13.93 1
  163.0 7.00 1
  164.9 32.80 1
  165.8 3.00 1
  166.9 58.42 2
  168.0 2.48 1
  169.0 19.48 1
  170.9 12.21 1
  172.0 5.07 1
  174.0 7.45 1
  176.0 11.24 1
  177.2 12.17 1
  178.1 193.43 7
  180.0 2.28 1
  181.1 24.31 1
  182.0 6.62 1
  183.1 23.42 1
  184.0 1.76 1
  185.0 15.10 1
  187.0 38.42 1
  187.9 38.07 1
  189.0 8.28 1
  191.1 23.55 1
  192.1 14.31 1
  194.2 36.18 1
  195.1 6.17 1
  197.1 1.24 1
  198.0 35.93 1
  199.1 37.25 1
  200.1 70.32 2
  201.1 8.48 1
  203.0 11.45 1
  204.3 5.17 1
  205.1 10.17 1
  208.2 16.52 1
  209.3 49.83 2
  210.1 39.07 1
  211.2 111.84 4
  212.2 32.38 1
  213.2 6.45 1
  215.1 13.83 1
  216.1 5.24 1
  218.2 7.93 1
  219.1 9.07 1
  221.0 5.55 1
  223.2 23.00 1
  224.1 3.41 1
  225.1 35.49 1
  226.1 103.32 4
  227.0 134.25 5
  228.0 264.41 9
  229.1 219.60 8
  230.1 59.45 2
  231.0 74.42 3
  236.2 129.08 4
  237.1 21.83 1
  238.1 25.17 1
  239.1 65.28 2
  240.1 2781.68 96
  241.1 4886.20 169
  242.1 1257.39 44
  243.1 394.45 14
  244.0 102.35 4
  245.1 48.42 2
  245.9 22.80 1
  247.1 22.62 1
  247.9 8.17 1
  248.9 34.62 1
  250.3 18.83 1
  251.2 142.74 5
  252.2 260.02 9
  253.1 66.04 2
  254.1 782.28 27
  255.1 158.19 5
  256.1 112.32 4
  257.1 70.87 2
  258.3 29.00 1
  263.0 33.07 1
  263.9 11.24 1
  265.1 14.93 1
  266.1 39.49 1
  267.1 42.97 1
  268.1 23383.54 810
  269.1 28828.43 999
  270.1 4157.05 144
  271.1 742.76 26
  272.1 322.82 11
  273.0 39.80 1
  274.0 8.90 1
  275.1 11.10 1
  282.2 14.28 1
  284.2 6335.93 220
  285.2 322.24 11
  286.2 207.88 7
  287.2 70.80 2
  289.0 3.48 1
  290.9 58.04 2
  291.7 233.98 8
  293.2 13.14 1
  293.9 24.28 1
  296.1 72.63 3
  296.9 65.42 2
  298.1 39.04 1
  299.2 21.52 1
  300.1 38.38 1
  300.8 45.69 2
  302.2 22.24 1
  304.2 1.66 1
  305.2 1.62 1
  306.9 19.62 1
  308.1 1.97 1
  309.1 3.17 1
  313.4 4.38 1
  316.2 6.52 1
  324.2 5.31 1
  329.5 3.38 1
//