ACCESSION: MSBNK-Keio_Univ-KO003417
RECORD_TITLE: Methylene blue; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0090000000-562c1559e4cf7d40a13c
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  68.000 232673.5 2
  71.700 14851.5 1
  82.700 24752.5 1
  86.100 232673.5 2
  101.600 29703.0 1
  103.800 69307.0 1
  107.300 14851.5 1
  132.100 143564.5 1
  133.200 74257.5 1
  137.100 14851.5 1
  142.000 19802.0 1
  148.900 14851.5 1
  152.000 24752.5 1
  161.200 722773.0 5
  169.700 9901.0 1
  176.400 74257.5 1
  181.200 34653.5 1
  194.800 29703.0 1
  197.800 9901.0 1
  204.900 19802.0 1
  210.100 59406.0 1
  217.700 44554.5 1
  220.600 44554.5 1
  234.400 49505.0 1
  235.300 59406.0 1
  249.300 148515.0 1
  252.600 54455.5 1
  267.500 415842.0 3
  268.000 74257.5 1
  284.400 154430847.5 999
//