ACCESSION: MSBNK-Keio_Univ-KO003419
RECORD_TITLE: Methylene blue; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001i-0090000000-77b5d8e28d6335764623
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  50.300 54455.5 1
  83.400 24752.5 1
  86.100 59406.0 1
  98.700 39604.0 1
  101.800 19802.0 1
  109.000 9901.0 1
  115.300 34653.5 1
  123.200 44554.5 1
  149.400 19802.0 1
  151.600 9901.0 1
  161.300 381188.5 6
  181.100 59406.0 1
  189.100 9901.0 1
  195.500 19802.0 1
  226.900 19802.0 1
  228.200 64356.5 1
  236.500 14851.5 1
  240.300 485149.0 8
  241.200 643565.0 10
  252.800 39604.0 1
  253.500 64356.5 1
  267.600 44554.5 1
  268.200 4490103.5 70
  269.500 2707923.5 42
  284.500 63980262.0 999
//