ACCESSION: MSBNK-Eawag-EQ01128104
RECORD_TITLE: Methoprotryne; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11281

CH$NAME: Methoprotryne
CH$NAME: 4-N-(3-methoxypropyl)-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₂₁N₅OS
CH$EXACT_MASS: 271.1467
CH$SMILES: CC(C)NC1=NC(=NC(=N1)NCCCOC)SC
CH$IUPAC: InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)
CH$LINK: CAS 841-06-5
CH$LINK: CHEBI 82226
CH$LINK: KEGG C19104
CH$LINK: PUBCHEM CID:13290
CH$LINK: INCHIKEY DDUIUBPJPOKOMV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12730

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-299
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.075 min

MS$FOCUSED_ION: BASE_PEAK 272.1537
MS$FOCUSED_ION: PRECURSOR_M/Z 272.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-00dj-1920000000-7432b17a25f838261cbd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0291 C2H3N2+ 1 55.0291 -0.11
  56.0495 C3H6N+ 1 56.0495 -0.09
  57.0447 C2H5N2+ 1 57.0447 0.03
  59.0492 C3H7O+ 1 59.0491 0.54
  61.0106 C2H5S+ 1 61.0106 -0.59
  73.0648 C4H9O+ 1 73.0648 0.11
  74.006 C2H4NS+ 1 74.0059 2.01
  82.04 C3H4N3+ 1 82.04 -0.13
  83.0604 C4H7N2+ 1 83.0604 0.34
  91.0324 C2H7N2S+ 1 91.0324 0.04
  103.0324 C3H7N2S+ 1 103.0324 -0.39
  108.0558 C5H6N3+ 1 108.0556 1.45
  116.0277 C3H6N3S+ 1 116.0277 0.05
  125.0822 C5H9N4+ 1 125.0822 0.55
  140.0815 C6H10N3O+ 1 140.0818 -2.76
  150.0774 C6H8N5+ 1 150.0774 -0.09
  156.0339 C4H6N5S+ 1 156.0338 0.35
  156.0587 C6H10N3S+ 1 156.059 -1.74
  158.0498 C4H8N5S+ 1 158.0495 1.92
  170.0496 C5H8N5S+ 1 170.0495 0.53
  198.0809 C7H12N5S+ 1 198.0808 0.5
  212.0967 C8H14N5S+ 2 212.0964 1.4
  230.1073 C8H16N5OS+ 1 230.107 1.08
  240.1279 C10H18N5S+ 1 240.1277 0.82
  272.154 C11H22N5OS+ 1 272.154 0.25
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0291 3989978.5 16
  56.0495 2894205.5 11
  57.0447 5587207 23
  59.0492 5202391 21
  61.0106 3949673.8 16
  73.0648 24233304 99
  74.006 4735557.5 19
  82.04 10824484 44
  83.0604 12335214 50
  91.0324 17509686 72
  103.0324 5331157 21
  108.0558 11291145 46
  116.0277 22376466 92
  125.0822 72944336 300
  140.0815 8966528 36
  150.0774 5968547 24
  156.0339 4256685 17
  156.0587 4123094.2 17
  158.0498 4213974.5 17
  170.0496 234740400 968
  198.0809 242227552 999
  212.0967 40589512 167
  230.1073 24430338 100
  240.1279 68810704 283
  272.154 15065878 62
//