ACCESSION: MSBNK-Eawag-EQ01128105
RECORD_TITLE: Methoprotryne; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-00di-3900000000-2b10c3840ac61b40d212
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0292 C2H3N2+ 1 55.0291 1.42
56.0496 C3H6N+ 1 56.0495 1.82
57.0448 C2H5N2+ 1 57.0447 1.03
58.0654 C3H8N+ 1 58.0651 4.19
59.0492 C3H7O+ 1 59.0491 0.54
61.0108 C2H5S+ 1 61.0106 2.16
68.0244 C2H2N3+ 1 68.0243 0.59
73.0648 C4H9O+ 1 73.0648 0.73
74.0059 C2H4NS+ 1 74.0059 -0.36
82.0399 C3H4N3+ 1 82.04 -0.69
83.0604 C4H7N2+ 1 83.0604 0.62
91.0322 C2H7N2S+ 1 91.0324 -2.81
97.0508 C3H5N4+ 1 97.0509 -0.92
103.0326 C3H7N2S+ 1 103.0324 1.24
108.0557 C5H6N3+ 1 108.0556 0.88
116.0277 C3H6N3S+ 1 116.0277 0.12
125.0822 C5H9N4+ 1 125.0822 0.06
150.0776 C6H8N5+ 1 150.0774 1.13
156.0345 C4H6N5S+ 2 156.0338 3.97
156.0591 C6H10N3S+ 1 156.059 0.41
158.0493 C4H8N5S+ 1 158.0495 -1.08
170.0496 C5H8N5S+ 1 170.0495 0.35
198.0808 C7H12N5S+ 1 198.0808 0.12
212.0964 C8H14N5S+ 1 212.0964 -0.12
240.1284 C10H18N5S+ 1 240.1277 2.6
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
55.0292 12015788 64
56.0496 7425104 40
57.0448 8218898 44
58.0654 1835298.5 9
59.0492 3437945.2 18
61.0108 6922299 37
68.0244 18813326 101
73.0648 26787058 144
74.0059 12385386 66
82.0399 10586576 57
83.0604 27863134 150
91.0322 15426546 83
97.0508 3386670.2 18
103.0326 4780505 25
108.0557 9972240 53
116.0277 23490988 126
125.0822 57272056 308
150.0776 5381641.5 29
156.0345 2920979.2 15
156.0591 3262253.5 17
158.0493 4500537.5 24
170.0496 185290288 999
198.0808 53312928 287
212.0964 7957338.5 42
240.1284 3984635 21
//
