ACCESSION: MSBNK-LCSB-LU122703
RECORD_TITLE: Procyazine; LC-ESI-QFT; MS2; CE: 45; 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 7886
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7883
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 4922988.5
MS$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$SPLASH: splash10-004i-1960000000-38606cecd94e7582bce8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 ClH4N+ 1 53.0027 -9.78
56.0495 C3H6N+ 1 56.0495 0.2
58.0651 C3H8N+ 1 58.0651 -0.44
61.9794 CHClN+ 1 61.9792 2.47
67.0292 C3H3N2+ 1 67.0291 2.54
68.0243 C2H2N3+ 1 68.0243 -0.27
68.0495 C4H6N+ 1 68.0495 0.32
70.0651 C4H8N+ 1 70.0651 -0.74
74.9996 C3H4Cl+ 1 74.9996 0.59
79.0057 CH4ClN2+ 1 79.0058 -0.03
79.029 C4H3N2+ 1 79.0291 -0.6
81.0447 C4H5N2+ 1 81.0447 0.2
82.0651 C5H8N+ 1 82.0651 0.03
83.0604 C4H7N2+ 1 83.0604 -0.1
85.0761 C4H9N2+ 1 85.076 1.41
91.0057 C2H4ClN2+ 1 91.0058 -0.11
102.0105 C4H5ClN+ 1 102.0105 0.25
103.0057 C3H4ClN2+ 1 103.0058 -0.2
104.001 C2H3ClN3+ 1 104.001 0.01
107.0603 C6H7N2+ 1 107.0604 -0.32
108.0556 C5H6N3+ 1 108.0556 0.1
110.0713 C5H8N3+ 1 110.0713 0.25
117.0214 C4H6ClN2+ 1 117.0214 -0.08
119.0371 C4H8ClN2+ 1 119.0371 0.57
120.0558 C6H6N3+ 2 120.0556 1.07
121.0509 C5H5N4+ 2 121.0509 0.55
123.0917 C7H11N2+ 1 123.0917 -0.06
125.0821 C5H9N4+ 1 125.0822 -0.75
125.1074 C7H13N2+ 1 125.1073 0.42
135.0665 C6H7N4+ 2 135.0665 0.19
136.0745 C6H8N4+ 2 136.0743 1.11
137.082 C6H9N4+ 2 137.0822 -1.44
144.0324 C5H7ClN3+ 2 144.0323 0.37
145.0276 C4H6ClN4+ 2 145.0276 0.2
146.0227 C3H5ClN5+ 1 146.0228 -0.6
148.087 C8H10N3+ 1 148.0869 0.19
149.0822 C7H9N4+ 2 149.0822 0.43
150.0774 C6H8N5+ 2 150.0774 -0.04
150.1025 C8H12N3+ 1 150.1026 -0.18
151.1104 C8H13N3+ 1 151.1104 0.15
157.0276 C5H6ClN4+ 2 157.0276 0.6
158.0231 C4H5ClN5+ 1 158.0228 1.99
159.0435 C5H8ClN4+ 2 159.0432 2.17
162.0776 C7H8N5+ 2 162.0774 1.41
165.1136 C8H13N4+ 1 165.1135 0.5
169.0279 C6H6ClN4+ 2 169.0276 2.11
170.0228 C5H5ClN5+ 1 170.0228 -0.29
175.0976 C9H11N4+ 1 175.0978 -1.22
184.0382 C6H7ClN5+ 1 184.0384 -1.39
185.059 C7H10ClN4+ 2 185.0589 0.59
186.0542 C6H9ClN5+ 1 186.0541 0.38
190.1088 C9H12N5+ 1 190.1087 0.42
192.1246 C9H14N5+ 1 192.1244 1.25
198.0542 C7H9ClN5+ 1 198.0541 0.6
200.0935 C10H10N5+ 1 200.0931 2.14
209.0591 C9H10ClN4+ 2 209.0589 1.41
217.1197 C10H13N6+ 1 217.1196 0.59
226.0854 C9H13ClN5+ 1 226.0854 0.21
236.0698 C10H11ClN5+ 1 236.0697 0.12
253.0965 C10H14ClN6+ 1 253.0963 0.68
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
53.0022 2719.7 1
56.0495 19555.9 9
58.0651 22145 11
61.9794 4681.3 2
67.0292 2221 1
68.0243 14528.4 7
68.0495 3846.9 1
70.0651 4701.8 2
74.9996 7848.9 3
79.0057 37556.1 19
79.029 4814.2 2
81.0447 25055.1 12
82.0651 13549.2 6
83.0604 222098.6 112
85.0761 4682.9 2
91.0057 3247.1 1
102.0105 49801.7 25
103.0057 5713.6 2
104.001 77258 39
107.0603 5889.1 2
108.0556 231432.5 117
110.0713 108874.4 55
117.0214 10731.1 5
119.0371 489368 248
120.0558 9219.8 4
121.0509 26862 13
123.0917 35149.1 17
125.0821 12512.8 6
125.1074 6124 3
135.0665 7977.2 4
136.0745 6499.7 3
137.082 2654.3 1
144.0324 321771.7 163
145.0276 26866.5 13
146.0227 11636.1 5
148.087 380916.6 193
149.0822 37489.2 19
150.0774 37993 19
150.1025 9860.2 5
151.1104 7441 3
157.0276 2933.5 1
158.0231 4958.2 2
159.0435 2668.9 1
162.0776 3698.2 1
165.1136 23717.5 12
169.0279 11232.7 5
170.0228 7620 3
175.0976 3245.5 1
184.0382 2439.7 1
185.059 208888.7 106
186.0542 570205.4 289
190.1088 154916.1 78
192.1246 4109.2 2
198.0542 17936.8 9
200.0935 2514.7 1
209.0591 10994.9 5
217.1197 87016.5 44
226.0854 1966496.4 999
236.0698 5033.2 2
253.0965 34044.5 17
//
