MassBank Record: KO003420

Home Search Record Index Data Privacy Imprint

Methylene blue; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: 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: 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 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.
  69.0 24752.5 1.0
  80.7 29703.0 1.0
  97.3 14851.5 1.0
  99.2 44554.5 2.0
  105.0 39604.0 1.0
  108.9 14851.5 1.0
  123.3 14851.5 1.0
  153.2 39604.0 1.0
  161.2 252476.0 9.0
  197.2 59406.0 2.0
  199.3 54455.5 2.0
  209.2 34653.5 1.0
  224.2 29703.0 1.0
  225.1 133664.0 5.0
  226.4 74257.5 3.0
  227.5 113862.0 4.0
  228.4 158416.0 6.0
  228.8 24752.5 1.0
  236.1 158416.0 6.0
  239.5 272278.0 10.0
  240.3 5222780.0 186.0
  241.2 3950500.0 140.0
  242.2 143564.0 5.0
  251.3 39604.0 1.0
  252.6 153466.0 5.0
  253.6 79208.0 3.0
  254.4 801981.0 29.0
  266.3 69307.0 2.0
  267.4 54455.5 2.0
  268.4 2.8099E7 999.0
  269.5 4217830.0 150.0
  281.6 24752.5 1.0
  283.3 123762.0 4.0
  284.5 1.52376E7 542.0
//