ACCESSION: MSBNK-Keio_Univ-KO003421
RECORD_TITLE: Methylene blue; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-014i-0090000000-d93a9ae23e6746b4eb6f
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  80.900 19802.0 1
  98.700 19802.0 1
  106.400 24752.5 1
  171.300 9901.0 1
  196.400 133663.5 5
  197.200 212871.5 8
  198.100 99010.0 4
  199.200 143564.5 5
  200.300 79208.0 3
  210.200 24752.5 1
  211.200 34653.5 1
  213.000 44554.5 2
  221.600 34653.5 1
  224.200 400990.5 15
  225.400 930694.0 35
  226.500 242574.5 9
  226.900 212871.5 8
  228.500 143564.5 5
  234.000 29703.0 1
  235.300 14851.5 1
  236.200 173267.5 6
  238.300 49505.0 2
  239.300 856436.5 32
  240.400 4351489.5 162
  241.300 2970300.0 110
  242.400 49505.0 2
  252.200 693070.0 26
  253.300 420792.5 16
  254.400 628713.5 23
  266.300 34653.5 1
  267.200 148515.0 6
  268.400 26866363.5 999
  269.500 480198.5 18
  284.500 925743.5 34
//