ACCESSION: MSBNK-Keio_Univ-KO000294
RECORD_TITLE: Hydroxyatrazine; LC-ESI-QQ; MS2; CE:30 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 A196

CH$NAME: Hydroxyatrazine
CH$NAME: 4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₅N₅O
CH$EXACT_MASS: 197.12766
CH$SMILES: CCNC(=N1)NC(NC(C)C)=NC(=O)1
CH$IUPAC: InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)
CH$LINK: CAS 2163-68-0
CH$LINK: CHEBI 18316
CH$LINK: KEGG C06552
CH$LINK: NIKKAJI J9.489G
CH$LINK: PUBCHEM SID:8781
CH$LINK: INCHIKEY NFMIMWNQWAWNDW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6037807

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 196
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01q9-9600000000-725e3ff10b6c5f931c5d
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.600 24752.5 78
  67.000 24752.5 78
  69.300 143564.5 453
  83.000 316832.0 999
  110.100 74257.5 234
  110.500 69307.0 219
  111.100 59406.0 187
  121.700 24752.5 78
  123.900 14851.5 47
  124.900 44554.5 140
  152.100 29703.0 94
  154.000 34653.5 109
//