ACCESSION: MSBNK-CASMI_2016-SM844901
RECORD_TITLE: Terbuthylazine-2-hydroxy; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8449

CH$NAME: Terbuthylazine-2-hydroxy
CH$NAME: Hydroxyterbuthylazine
CH$NAME: 2-(tert-butylamino)-6-(ethylamino)-1H-1,3,5-triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇N₅O
CH$EXACT_MASS: 211.14331
CH$SMILES: CCNC1=NC(=O)N=C(NC(C)(C)C)N1
CH$IUPAC: InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)
CH$LINK: CAS 66753-07-9
CH$LINK: CHEBI 83471
CH$LINK: INCHIKEY OYTCZOJKXCTBHG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4324299
CH$LINK: COMPTOX DTXSID20216888
CH$LINK: PUBCHEM CID:135495928

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.737 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 203.0925
MS$FOCUSED_ION: PRECURSOR_M/Z 212.1506
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-2900000000-9201451876f18820e454
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0496 C3H6N+ 1 56.0495 2.91
  57.0701 C4H9+ 1 57.0699 3.48
  65.0387 C5H5+ 1 65.0386 1.21
  67.0543 C5H7+ 1 67.0542 1.07
  69.0084 C2HN2O+ 1 69.0083 1.27
  70.0288 C3H4NO+ 1 70.0287 0.74
  71.0605 C3H7N2+ 1 71.0604 1.16
  85.0396 C3H5N2O+ 1 85.0396 0.02
  86.0349 C2H4N3O+ 1 86.0349 -0.17
  90.0338 C6H4N+ 1 90.0338 -0.55
  92.0495 C6H6N+ 1 92.0495 0.09
  93.0572 C6H7N+ 1 93.0573 -0.58
  97.0396 C4H5N2O+ 1 97.0396 -0.78
  99.0553 C4H7N2O+ 1 99.0553 -0.23
  106.0651 C7H8N+ 1 106.0651 0
  107.0604 C6H7N2+ 1 107.0604 -0.04
  110.0599 C6H8NO+ 1 110.06 -1.22
  114.0105 C8H2O+ 1 114.01 4.36
  114.0662 C4H8N3O+ 1 114.0662 -0.16
  126.0105 C9H2O+ 1 126.01 3.74
  127.0183 C9H3O+ 1 127.0178 3.24
  128.0261 C9H4O+ 1 128.0257 3.57
  133.076 C8H9N2+ 1 133.076 -0.43
  142.0054 C9H2O2+ 1 142.0049 3.46
  144.0209 C9H4O2+ 1 144.0206 2.24
  156.088 C5H10N5O+ 1 156.088 -0.03
  176.0818 C9H10N3O+ 1 176.0818 -0.19
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  56.0496 410561.8 7
  57.0701 86930.6 1
  65.0387 195822.8 3
  67.0543 77118.7 1
  69.0084 106713.3 1
  70.0288 257420.8 4
  71.0605 315140.3 5
  85.0396 374675.2 6
  86.0349 648902.2 12
  90.0338 212740.2 3
  92.0495 593394.3 11
  93.0572 498720.6 9
  97.0396 271127.8 5
  99.0553 14463306 269
  106.0651 102305.9 1
  107.0604 186643 3
  110.0599 245029.4 4
  114.0105 937220.6 17
  114.0662 372446.9 6
  126.0105 9187990 171
  127.0183 580935.5 10
  128.0261 53646812 999
  133.076 459289.5 8
  142.0054 161081.4 2
  144.0209 160646.1 2
  156.088 6777388.5 126
  176.0818 951191.9 17
//