ACCESSION: MSBNK-LCSB-LU122706
RECORD_TITLE: Procyazine; LC-ESI-QFT; MS2; CE: 90; 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 7864
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7862
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 5617286.15625
MS$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$SPLASH: splash10-0api-9400000000-3dfd3384c4f2bef1fd7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 ClH4N+ 1 53.0027 -8.05
54.0339 C3H4N+ 1 54.0338 0.9
55.0291 C2H3N2+ 1 55.0291 0.83
56.0495 C3H6N+ 1 56.0495 0.6
58.0652 C3H8N+ 1 58.0651 0.61
61.9792 CHClN+ 1 61.9792 0.44
63.9949 CH3ClN+ 1 63.9949 0.39
66.0339 C4H4N+ 1 66.0338 0.49
67.0291 C3H3N2+ 1 67.0291 0.72
67.0418 C4H5N+ 1 67.0417 1.71
68.0243 C2H2N3+ 1 68.0243 0.29
69.0447 C3H5N2+ 1 69.0447 0.01
70.0399 C2H4N3+ 1 70.04 -1.2
70.0652 C4H8N+ 1 70.0651 0.35
74.0966 C4H12N+ 1 74.0964 2.23
74.9996 C3H4Cl+ 1 74.9996 0.28
78.0106 C2H5ClN+ 1 78.0105 1.53
79.0058 CH4ClN2+ 1 79.0058 0.45
79.0292 C4H3N2+ 1 79.0291 1.04
80.0495 C5H6N+ 1 80.0495 0.21
81.0448 C4H5N2+ 1 81.0447 0.86
82.0652 C5H8N+ 1 82.0651 1.42
83.0604 C4H7N2+ 1 83.0604 0.36
91.0057 C2H4ClN2+ 1 91.0058 -0.2
92.0263 C3H7ClN+ 1 92.0262 1.46
93.0447 C5H5N2+ 1 93.0447 0.19
94.0653 C6H8N+ 1 94.0651 1.72
95.0605 C5H7N2+ 1 95.0604 0.96
97.0398 CH8ClN3+ 1 97.0401 -3.06
102.0106 C4H5ClN+ 1 102.0105 0.7
103.0058 C3H4ClN2+ 1 103.0058 0.17
104.001 C2H3ClN3+ 1 104.001 0.38
106.0651 C7H8N+ 1 106.0651 0.04
107.0605 C6H7N2+ 1 107.0604 0.96
108.0557 C5H6N3+ 1 108.0556 0.46
109.051 C4H5N4+ 1 109.0509 1.01
110.0462 C3H4N5+ 1 110.0461 1.07
110.0713 C5H8N3+ 1 110.0713 0.53
111.0555 C2H10ClN3+ 2 111.0558 -2.88
117.0215 C4H6ClN2+ 1 117.0214 1.1
119.0372 C4H8ClN2+ 1 119.0371 0.83
120.0559 C6H6N3+ 2 120.0556 2.34
121.0511 C5H5N4+ 2 121.0509 1.69
122.0715 C6H8N3+ 2 122.0713 1.56
123.0661 C5H7N4+ 1 123.0665 -3.36
123.0918 C7H11N2+ 1 123.0917 1.36
133.051 C6H5N4+ 2 133.0509 1.3
134.0463 C5H4N5+ 2 134.0461 1.44
135.0666 C6H7N4+ 2 135.0665 0.42
136.0745 C6H8N4+ 2 136.0743 1.11
144.0323 C5H7ClN3+ 2 144.0323 0.27
145.0275 C4H6ClN4+ 2 145.0276 -0.43
146.0229 C3H5ClN5+ 1 146.0228 0.76
148.087 C8H10N3+ 1 148.0869 0.81
149.0823 C7H9N4+ 2 149.0822 0.74
150.0777 C6H8N5+ 2 150.0774 1.89
160.0623 C7H6N5+ 2 160.0618 3.2
170.023 C5H5ClN5+ 1 170.0228 1.24
184.0386 C6H7ClN5+ 1 184.0384 0.93
186.0543 C6H9ClN5+ 1 186.0541 0.95
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
53.0023 39054.9 60
54.0339 15218.6 23
55.0291 70129.2 108
56.0495 350024.8 543
58.0652 164381.4 255
61.9792 179638.4 279
63.9949 4975.7 7
66.0339 13786.9 21
67.0291 35764.7 55
67.0418 9786.7 15
68.0243 579573.6 900
69.0447 4900 7
70.0399 2256.5 3
70.0652 6922.7 10
74.0966 3030.8 4
74.9996 31233.3 48
78.0106 6397.9 9
79.0058 98406.1 152
79.0292 8186.5 12
80.0495 8157.5 12
81.0448 154967.6 240
82.0652 9880 15
83.0604 642813.8 999
91.0057 17146.4 26
92.0263 2819.4 4
93.0447 4663.4 7
94.0653 2292 3
95.0605 4048.6 6
97.0398 2814.5 4
102.0106 51288.8 79
103.0058 10682.1 16
104.001 395264.1 614
106.0651 3505.3 5
107.0605 11382.3 17
108.0557 454500.2 706
109.051 13769.6 21
110.0462 2252.1 3
110.0713 20393.1 31
111.0555 3676.5 5
117.0215 5577.7 8
119.0372 56898.7 88
120.0559 4927 7
121.0511 6189.4 9
122.0715 3617.4 5
123.0661 2152.8 3
123.0918 6512.9 10
133.051 2761.7 4
134.0463 3722.7 5
135.0666 12830.5 19
136.0745 6279.3 9
144.0323 45858.7 71
145.0275 3696.7 5
146.0229 7415.7 11
148.087 21841.6 33
149.0823 5456.1 8
150.0777 6741.7 10
160.0623 4580.8 7
170.023 7375.5 11
184.0386 3416 5
186.0543 7596.3 11
//
