ACCESSION: MSBNK-LCSB-LU086104
RECORD_TITLE: Prometryn; LC-ESI-QFT; MS2; CE: 60; 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 861
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 8550
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8549
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Prometryn
CH$NAME: 6-methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₉N₅S
CH$EXACT_MASS: 241.1361
CH$SMILES: CSC1=NC(NC(C)C)=NC(NC(C)C)=N1
CH$IUPAC: InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS 7287-19-6
CH$LINK: CHEBI 26276
CH$LINK: KEGG C18542
CH$LINK: PUBCHEM CID:4929
CH$LINK: INCHIKEY AAEVYOVXGOFMJO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4760

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 16.449 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 242.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 66822216.9375
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$SPLASH: splash10-0a4i-2910000000-473d585340923f6b2bce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 -0.82
  74.0058 C2H4NS+ 1 74.0059 -1.34
  85.0508 C2H5N4+ 1 85.0509 -0.32
  85.076 C4H9N2+ 1 85.076 -0.48
  91.0324 C2H7N2S+ 1 91.0324 -0.09
  102.0121 C2H4N3S+ 1 102.012 0.34
  110.0461 C3H4N5+ 1 110.0461 0.05
  110.0712 C5H8N3+ 1 110.0713 -0.28
  112.0618 C3H6N5+ 1 112.0618 0.26
  116.0277 C3H6N3S+ 1 116.0277 -0.19
  127.0978 C5H11N4+ 1 127.0978 -0.06
  143.0257 C3H5N5S+ 1 143.026 -2.04
  152.0931 C6H10N5+ 1 152.0931 -0.04
  152.1182 C8H14N3+ 1 152.1182 0.13
  158.0494 C4H8N5S+ 1 158.0495 -0.3
  200.0964 C7H14N5S+ 1 200.0964 -0.02
  242.1432 C10H20N5S+ 1 242.1434 -0.67
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  68.0243 5826372 187
  74.0058 678588.8 21
  85.0508 3670174.8 118
  85.076 562379.6 18
  91.0324 1390507 44
  102.0121 48192.6 1
  110.0461 1781548.2 57
  110.0712 1285705.2 41
  112.0618 63623 2
  116.0277 4548759.5 146
  127.0978 123862.8 3
  143.0257 88786 2
  152.0931 390674.9 12
  152.1182 167563.2 5
  158.0494 31059098 999
  200.0964 4531932.5 145
  242.1432 608416.8 19
//