ACCESSION: MSBNK-LCSB-LU084952
RECORD_TITLE: Aziprotryne; LC-ESI-QFT; MS2; CE: 30; 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 849
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4431
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4429
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Aziprotryne
CH$NAME: 4-azido-6-methylsulfanyl-N-propan-2-yl-1,3,5-triazin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₁N₇S
CH$EXACT_MASS: 225.0797
CH$SMILES: CSC1=NC(NC(C)C)=NC(N=[N+]=[N-])=N1
CH$IUPAC: InChI=1S/C7H11N7S/c1-4(2)9-5-10-6(13-14-8)12-7(11-5)15-3/h4H,1-3H3,(H,9,10,11,12)
CH$LINK: CAS 4658-28-0
CH$LINK: CHEBI 82221
CH$LINK: KEGG C19099
CH$LINK: PUBCHEM CID:3032472
CH$LINK: INCHIKEY AFIIBUOYKYSPKB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2297441

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.809 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 253.0506
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0724
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 333812.5517578
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$SPLASH: splash10-0gb9-8930000000-cbe4255980240ceed92d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.9756 CNS- 1 57.9757 -0.98
  66.0098 C2N3- 1 66.0098 0.03
  80.0127 C2N4- 1 80.0128 -1.94
  83.0615 C4H7N2- 1 83.0615 0.71
  87.0022 C2H3N2S- 1 87.0022 -0.29
  96.0567 C4H6N3- 1 96.0567 -0.34
  123.0677 C5H7N4- 1 123.0676 0.41
  134.0471 C5H4N5- 1 134.0472 -1.12
  137.9881 C3N5S- 1 137.988 0.99
  138.9957 C3HN5S- 1 138.9958 -0.75
  151.074 C5H7N6- 1 151.0738 1.29
  153.0114 C4H3N5S- 1 153.0115 -0.41
  154.0192 C4H4N5S- 1 154.0193 -0.39
  169.0554 C6H9N4S- 1 169.0553 0.45
  181.0426 C6H7N5S- 1 181.0428 -0.86
  196.0662 C7H10N5S- 1 196.0662 -0.33
  224.0723 C7H10N7S- 1 224.0724 -0.42
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.9756 3429 74
  66.0098 46235.5 999
  80.0127 2248.1 48
  83.0615 4172.5 90
  87.0022 2144.4 46
  96.0567 4625.8 99
  123.0677 2231.7 48
  134.0471 3614 78
  137.9881 4530.4 97
  138.9957 2786.5 60
  151.074 7764.3 167
  153.0114 18536.3 400
  154.0192 5960.3 128
  169.0554 5933.2 128
  181.0426 2178.1 47
  196.0662 15219.9 328
  224.0723 23055.2 498
//