ACCESSION: MSBNK-LCSB-LU014003
RECORD_TITLE: Deisopropylatrazine; LC-ESI-QFT; MS2; CE: 45; 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 140
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6181
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6180
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Deisopropylatrazine
CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H8ClN5
CH$EXACT_MASS: 173.0468
CH$SMILES: CCNC1=NC(N)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
CH$LINK: CAS
1007-28-9
CH$LINK: CHEBI
27399
CH$LINK: KEGG
C06556
CH$LINK: PUBCHEM
CID:13878
CH$LINK: INCHIKEY
IVENSCMCQBJAKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
13278
AC$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 45
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$CHROMATOGRAPHY: RETENTION_TIME 11.807 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6327587.5
MS$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$SPLASH: splash10-00di-4900000000-c434b1400b2c9338b578
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.979 CHClN+ 1 61.9792 -4.03
68.0243 C2H2N3+ 1 68.0243 -0.48
71.0603 C3H7N2+ 1 71.0604 -0.78
79.0057 CH4ClN2+ 1 79.0058 -0.19
90.0105 C3H5ClN+ 1 90.0105 0.09
96.0556 C4H6N3+ 1 96.0556 0.08
104.001 C2H3ClN3+ 1 104.001 -0.04
110.0461 C3H4N5+ 1 110.0461 0.19
132.0323 C4H7ClN3+ 2 132.0323 0.32
138.0775 C5H8N5+ 1 138.0774 0.34
146.0228 C3H5ClN5+ 1 146.0228 0.09
174.0542 C5H9ClN5+ 1 174.0541 0.33
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
61.979 13626.9 4
68.0243 226769.3 80
71.0603 170461 60
79.0057 752334.6 268
90.0105 32154 11
96.0556 869095.4 310
104.001 345228.7 123
110.0461 49876.2 17
132.0323 839258.1 299
138.0775 167407.8 59
146.0228 368403.2 131
174.0542 2798527.8 999
//