ACCESSION: MSBNK-LCSB-LU122701
RECORD_TITLE: Procyazine; LC-ESI-QFT; MS2; CE: 15; 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 1227
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7908
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7903
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Procyazine
CH$NAME: 2-[[4-chloro-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃ClN₆
CH$EXACT_MASS: 252.0890
CH$SMILES: CC(C)(NC1=NC(Cl)=NC(NC2CC2)=N1)C#N
CH$IUPAC: InChI=1S/C10H13ClN6/c1-10(2,5-12)17-9-15-7(11)14-8(16-9)13-6-3-4-6/h6H,3-4H2,1-2H3,(H2,13,14,15,16,17)
CH$LINK: CAS 32889-48-8
CH$LINK: PUBCHEM CID:36274
CH$LINK: INCHIKEY WUZNHSBFPPFULJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33358

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 15.117 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0963
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3202477
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$SPLASH: splash10-0udi-0190000000-e89ffd7b73e18c214b09
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  102.0105 C4H5ClN+ 1 102.0105 -0.12
  110.0713 C5H8N3+ 1 110.0713 0.25
  144.0326 C5H7ClN3+ 2 144.0323 2.17
  186.0542 C6H9ClN5+ 1 186.0541 0.54
  217.1197 C10H13N6+ 1 217.1196 0.17
  226.0855 C9H13ClN5+ 1 226.0854 0.41
  236.0698 C10H11ClN5+ 1 236.0697 0.32
  253.0964 C10H14ClN6+ 1 253.0963 0.32
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  102.0105 3090.9 1
  110.0713 2973.1 1
  144.0326 7331.3 2
  186.0542 749933 252
  217.1197 88676.9 29
  226.0855 1411835 475
  236.0698 9544.3 3
  253.0964 2965048.5 999
//