ACCESSION: MSBNK-LCSB-LU122702
RECORD_TITLE: Procyazine; 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 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 7900
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7898
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 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$CHROMATOGRAPHY: RETENTION_TIME 15.117 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 4761550.375
MS$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$SPLASH: splash10-004i-0290000000-f62774d95cf7eac0eaaa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -1.62
61.9794 CHClN+ 1 61.9792 2.96
79.0058 CH4ClN2+ 1 79.0058 1.22
83.0602 C4H7N2+ 1 83.0604 -2.03
85.076 C4H9N2+ 1 85.076 0.24
102.0105 C4H5ClN+ 1 102.0105 -0.2
104.001 C2H3ClN3+ 1 104.001 -0.21
108.0556 C5H6N3+ 1 108.0556 -0.46
110.0712 C5H8N3+ 1 110.0713 -0.37
119.0371 C4H8ClN2+ 1 119.0371 0.57
121.0509 C5H5N4+ 2 121.0509 0.55
123.0916 C7H11N2+ 1 123.0917 -0.25
125.0822 C5H9N4+ 2 125.0822 0.59
144.0324 C5H7ClN3+ 2 144.0323 0.9
145.0275 C4H6ClN4+ 2 145.0276 -0.64
148.087 C8H10N3+ 1 148.0869 0.4
150.0776 C6H8N5+ 2 150.0774 1.49
165.1137 C8H13N4+ 1 165.1135 1.6
175.098 C9H11N4+ 1 175.0978 0.78
185.0588 C7H10ClN4+ 2 185.0589 -0.31
186.0542 C6H9ClN5+ 1 186.0541 0.54
190.1087 C9H12N5+ 1 190.1087 -0.06
192.1243 C9H14N5+ 1 192.1244 -0.33
198.055 C7H9ClN5+ 1 198.0541 4.3
217.1197 C10H13N6+ 1 217.1196 0.52
226.0854 C9H13ClN5+ 1 226.0854 0.21
236.0696 C10H11ClN5+ 1 236.0697 -0.59
253.0964 C10H14ClN6+ 1 253.0963 0.32
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
58.065 3335.5 1
61.9794 4673.9 1
79.0058 3802.1 1
83.0602 13110.6 4
85.076 8135.9 2
102.0105 9844.2 3
104.001 4255.3 1
108.0556 16641.4 5
110.0712 22377.6 7
119.0371 63364 21
121.0509 12866.3 4
123.0916 4597.6 1
125.0822 3239.4 1
144.0324 26425.3 8
145.0275 5031.8 1
148.087 32458.2 10
150.0776 6603.6 2
165.1137 4538.4 1
175.098 7285.6 2
185.0588 33470 11
186.0542 936894.5 316
190.1087 35489.1 11
192.1243 4738.2 1
198.055 3117.6 1
217.1197 194107.2 65
226.0854 2957626 999
236.0696 13984.3 4
253.0964 803757.5 271
//
