ACCESSION: MSBNK-Keio_Univ-KO003420
RECORD_TITLE: Methylene blue; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-014i-0090000000-c0e7ada3d60537137629
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  69.000 24752.5 1
  80.700 29703.0 1
  97.300 14851.5 1
  99.200 44554.5 2
  105.000 39604.0 1
  108.900 14851.5 1
  123.300 14851.5 1
  153.200 39604.0 1
  161.200 252475.5 9
  197.200 59406.0 2
  199.300 54455.5 2
  209.200 34653.5 1
  224.200 29703.0 1
  225.100 133663.5 5
  226.400 74257.5 3
  227.500 113861.5 4
  228.400 158416.0 6
  228.800 24752.5 1
  236.100 158416.0 6
  239.500 272277.5 10
  240.300 5222777.5 186
  241.200 3950499.0 140
  242.200 143564.5 5
  251.300 39604.0 1
  252.600 153465.5 5
  253.600 79208.0 3
  254.400 801981.0 29
  266.300 69307.0 2
  267.400 54455.5 2
  268.400 28099038.0 999
  269.500 4217826.0 150
  281.600 24752.5 1
  283.300 123762.5 4
  284.500 15237639.0 542
//