ACCESSION: MSBNK-Keio_Univ-KO009118
RECORD_TITLE: Methylene blue; LC-ESI-IT; MS3; m/z: 284/269; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009117

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90/0.85

MS$FOCUSED_ION: PRECURSOR_M/Z 284/269
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00kf-0090000000-d8ee022d56d3813b7cbe
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  90.0 4.38 4
  97.0 2.77 2
  171.0 2.54 2
  191.0 9.46 8
  197.9 1.85 2
  199.2 2.46 2
  200.1 2.31 2
  209.0 5.08 4
  223.1 1.84 2
  225.1 2.61 2
  226.0 13.69 11
  227.1 15.69 13
  236.1 20.76 17
  238.9 9.07 8
  240.1 595.43 499
  241.1 1191.19 999
  242.1 104.67 88
  243.1 7.00 6
  244.1 15.08 13
  253.0 2.85 2
  254.1 175.34 147
  256.1 3.23 3
  268.1 715.06 600
  269.2 225.27 189
  272.1 63.38 53
//