ACCESSION: MSBNK-Keio_Univ-KO009119
RECORD_TITLE: Methylene blue; LC-ESI-IT; MS3; m/z: 284/268; [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$FOCUSED_ION: PRECURSOR_M/Z 284/268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0gb9-0090000000-208d7653ccfed8160e17
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  162.9 3.23 15
  185.1 4.31 20
  199.1 8.36 39
  207.0 2.92 14
  220.2 4.00 19
  223.9 3.99 19
  225.1 17.52 82
  226.0 10.19 48
  235.2 5.22 25
  236.2 7.14 34
  239.1 4.22 20
  240.9 0.84 4
  242.9 2.84 13
  252.1 81.29 382
  253.1 33.39 157
  268.1 212.84 999
//