ACCESSION: MSBNK-Keio_Univ-KO003418
RECORD_TITLE: Methylene blue; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0090000000-05faeb4f27f1a84c54a2
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  50.000 29703.0 1
  54.200 54455.5 1
  67.800 163366.5 2
  80.900 24752.5 1
  98.900 54455.5 1
  102.100 54455.5 1
  113.700 9901.0 1
  115.100 34653.5 1
  123.200 59406.0 1
  142.300 14851.5 1
  149.000 54455.5 1
  154.000 49505.0 1
  161.300 599010.5 6
  162.800 29703.0 1
  176.000 103960.5 1
  181.200 59406.0 1
  189.400 14851.5 1
  207.200 24752.5 1
  211.000 29703.0 1
  221.600 19802.0 1
  249.600 64356.5 1
  268.400 138614.0 1
  269.500 138614.0 1
  281.600 9901.0 1
  284.500 98549603.5 999
//