ACCESSION: MSBNK-LCSB-LU099105
RECORD_TITLE: Terbutylazine; LC-ESI-QFT; MS2; CE: 75; 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 9020
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9018
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 31678919.6875
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$SPLASH: splash10-0g02-9600000000-d1c1c0a3c6ad8cc8ebea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 ClH4N+ 1 53.0027 -8.51
  57.0699 C4H9+ 1 57.0699 0.25
  61.9792 CHClN+ 1 61.9792 -0.34
  68.0243 C2H2N3+ 1 68.0243 -0.98
  71.0603 C3H7N2+ 1 71.0604 -1.04
  74.0962 C4H12N+ 1 74.0964 -3.22
  79.0057 CH4ClN2+ 1 79.0058 -0.72
  90.0105 C3H5ClN+ 1 90.0105 -0.14
  96.0556 C4H6N3+ 1 96.0556 -0.39
  104.001 C2H3ClN3+ 1 104.001 -0.44
  107.037 C3H8ClN2+ 1 107.0371 -0.12
  110.0461 C3H4N5+ 1 110.0461 -0.12
  132.0323 C4H7ClN3+ 2 132.0323 -0.09
  138.0774 C5H8N5+ 2 138.0774 -0.09
  146.0228 C3H5ClN5+ 1 146.0228 -0.21
  172.0383 C5H7ClN5+ 1 172.0384 -0.95
  174.0541 C5H9ClN5+ 1 174.0541 0.05
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0022 15583.4 4
  57.0699 433863.7 137
  61.9792 227923.7 72
  68.0243 3093403.8 981
  71.0603 1404362 445
  74.0962 8005.9 2
  79.0057 2806936.8 890
  90.0105 139883 44
  96.0556 3051800.5 968
  104.001 3147910.8 999
  107.037 16832 5
  110.0461 410556.3 130
  132.0323 1621587.8 514
  138.0774 453728.5 143
  146.0228 1188938.5 377
  172.0383 14452 4
  174.0541 1638097.5 519
//