MassBank Record: KO003417

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Methylene blue; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID3047009
CH$LINK: INCHIKEY RBTBFTRPCNLSDE-UHFFFAOYSA-N
CH$LINK: KEGG C00220
CH$LINK: NIKKAJI J237.220G
CH$LINK: PUBCHEM SID:3520

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.
  68.0 232674.0 2.0
  71.7 14851.5 1.0
  82.7 24752.5 1.0
  86.1 232674.0 2.0
  101.6 29703.0 1.0
  103.8 69307.0 1.0
  107.3 14851.5 1.0
  132.1 143564.0 1.0
  133.2 74257.5 1.0
  137.1 14851.5 1.0
  142.0 19802.0 1.0
  148.9 14851.5 1.0
  152.0 24752.5 1.0
  161.2 722773.0 5.0
  169.7 9901.0 1.0
  176.4 74257.5 1.0
  181.2 34653.5 1.0
  194.8 29703.0 1.0
  197.8 9901.0 1.0
  204.9 19802.0 1.0
  210.1 59406.0 1.0
  217.7 44554.5 1.0
  220.6 44554.5 1.0
  234.4 49505.0 1.0
  235.3 59406.0 1.0
  249.3 148515.0 1.0
  252.6 54455.5 1.0
  267.5 415842.0 3.0
  268.0 74257.5 1.0
  284.4 1.54431008E8 999.0
//