ACCESSION: MSBNK-LCSB-LU099106
RECORD_TITLE: Terbutylazine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 991
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9016
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9014
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Terbutylazine
CH$NAME: Terbuthylazine
CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₆ClN₅
CH$EXACT_MASS: 229.1094
CH$SMILES: CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)
CH$LINK: CAS 5915-41-3
CH$LINK: CHEBI 30263
CH$LINK: KEGG C18810
CH$LINK: PUBCHEM CID:22206
CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20848

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.408 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28794896.15625
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 2.99.2

PK$SPLASH: splash10-0gb9-9400000000-0e6fd91dfe6ac88ab991
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 ClH4N+ 1 53.0027 -8.87
  53.0135 C2HN2+ 1 53.0134 0.63
  57.0699 C4H9+ 1 57.0699 0.58
  61.9792 CHClN+ 1 61.9792 -0.03
  68.0243 C2H2N3+ 1 68.0243 -0.64
  71.0603 C3H7N2+ 1 71.0604 -0.82
  74.0963 C4H12N+ 1 74.0964 -1.26
  79.0057 CH4ClN2+ 1 79.0058 -0.34
  90.0105 C3H5ClN+ 1 90.0105 0.28
  96.0556 C4H6N3+ 1 96.0556 -0.07
  104.001 C2H3ClN3+ 1 104.001 -0.22
  107.0372 C3H8ClN2+ 1 107.0371 1.38
  110.0461 C3H4N5+ 1 110.0461 0.08
  132.0323 C4H7ClN3+ 2 132.0323 0.02
  138.0774 C5H8N5+ 2 138.0774 0.02
  146.0228 C3H5ClN5+ 1 146.0228 -0.21
  172.0387 C5H7ClN5+ 1 172.0384 1.26
  174.0541 C5H9ClN5+ 1 174.0541 0.14
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0022 11720 2
  53.0135 5287.9 1
  57.0699 311358.9 66
  61.9792 533901.6 114
  68.0243 4675317 999
  71.0603 1249271.6 266
  74.0963 6665.3 1
  79.0057 2147828.8 458
  90.0105 81762.1 17
  96.0556 1616476.6 345
  104.001 3303338.5 705
  107.0372 5787.7 1
  110.0461 302069.9 64
  132.0323 572779.6 122
  138.0774 167303.7 35
  146.0228 461606.6 98
  172.0387 7513.9 1
  174.0541 235155.1 50
//