ACCESSION: MSBNK-LCSB-LU122705
RECORD_TITLE: Procyazine; LC-ESI-QFT; MS2; CE: 75; 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 7870
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7866
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 4524070
MS$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$SPLASH: splash10-0a59-9800000000-fa23bb01efd93c3e6291
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 ClH4N+ 1 53.0027 -8.41
54.0339 C3H4N+ 1 54.0338 1.18
55.0291 C2H3N2+ 1 55.0291 0.35
56.0495 C3H6N+ 1 56.0495 0.26
58.0651 C3H8N+ 1 58.0651 0.22
61.9792 CHClN+ 1 61.9792 0.01
63.9948 CH3ClN+ 1 63.9949 -1.28
66.0338 C4H4N+ 1 66.0338 -0.78
67.0291 C3H3N2+ 1 67.0291 0.61
67.0416 C4H5N+ 1 67.0417 -0.8
68.0243 C2H2N3+ 1 68.0243 -0.05
68.0495 C4H6N+ 1 68.0495 -0.13
69.0447 C3H5N2+ 1 69.0447 0.34
70.0401 C2H4N3+ 1 70.04 1.41
70.0652 C4H8N+ 1 70.0651 0.79
74.0962 C4H12N+ 1 74.0964 -2.61
74.9996 C3H4Cl+ 1 74.9996 -0.43
78.0106 C2H5ClN+ 1 78.0105 0.65
79.0058 CH4ClN2+ 1 79.0058 0.26
79.0291 C4H3N2+ 1 79.0291 0.08
80.0496 C5H6N+ 1 80.0495 1.17
81.0447 C4H5N2+ 1 81.0447 0.3
82.0651 C5H8N+ 1 82.0651 -0.25
83.0604 C4H7N2+ 1 83.0604 -0.01
85.076 C4H9N2+ 1 85.076 0.06
91.0058 C2H4ClN2+ 1 91.0058 0.14
92.0263 C3H7ClN+ 1 92.0262 1.7
93.0449 C5H5N2+ 1 93.0447 1.75
94.0654 C6H8N+ 1 94.0651 3.34
95.0604 C5H7N2+ 1 95.0604 0.24
97.0399 CH8ClN3+ 1 97.0401 -2.51
102.0106 C4H5ClN+ 1 102.0105 0.48
103.0058 C3H4ClN2+ 1 103.0058 0.91
104.001 C2H3ClN3+ 1 104.001 0.08
106.0652 C7H8N+ 1 106.0651 0.76
107.0604 C6H7N2+ 1 107.0604 0.18
108.0556 C5H6N3+ 1 108.0556 0.03
109.0509 C4H5N4+ 1 109.0509 0.31
110.046 C3H4N5+ 1 110.0461 -0.67
110.0713 C5H8N3+ 1 110.0713 0.04
111.0553 C2H10ClN3+ 2 111.0558 -4.32
117.0215 C4H6ClN2+ 1 117.0214 0.58
119.0371 C4H8ClN2+ 1 119.0371 0.44
120.0557 C6H6N3+ 2 120.0556 0.56
121.051 C5H5N4+ 2 121.0509 0.99
121.076 C7H9N2+ 2 121.076 0.19
122.0712 C6H8N3+ 1 122.0713 -0.19
123.0666 C5H7N4+ 2 123.0665 0.98
123.0917 C7H11N2+ 1 123.0917 -0.12
124.0868 C6H10N3+ 1 124.0869 -0.93
125.0824 C5H9N4+ 2 125.0822 2.17
125.1071 C7H13N2+ 1 125.1073 -2.08
128.9967 C3H2ClN4+ 1 128.9963 3.54
133.0509 C6H5N4+ 2 133.0509 0.26
134.0459 C5H4N5+ 1 134.0461 -1.4
135.0665 C6H7N4+ 2 135.0665 0.08
136.0744 C6H8N4+ 2 136.0743 0.66
144.0323 C5H7ClN3+ 2 144.0323 0.27
145.0274 C4H6ClN4+ 2 145.0276 -0.75
146.0228 C3H5ClN5+ 1 146.0228 -0.28
148.0869 C8H10N3+ 1 148.0869 0.09
149.0823 C7H9N4+ 2 149.0822 1.15
150.0775 C6H8N5+ 2 150.0774 0.57
150.1025 C8H12N3+ 1 150.1026 -0.18
157.0272 C5H6ClN4+ 2 157.0276 -2.22
158.0226 C4H5ClN5+ 1 158.0228 -1.49
160.0619 C7H6N5+ 2 160.0618 0.81
161.0695 C7H7N5+ 2 161.0696 -0.78
169.0276 C6H6ClN4+ 2 169.0276 0.22
170.0228 C5H5ClN5+ 1 170.0228 0.16
185.0588 C7H10ClN4+ 2 185.0589 -0.48
186.0542 C6H9ClN5+ 1 186.0541 0.38
190.1085 C9H12N5+ 1 190.1087 -1.19
198.0543 C7H9ClN5+ 1 198.0541 0.83
226.0853 C9H13ClN5+ 1 226.0854 -0.4
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
53.0022 24749.5 29
54.0339 10611.4 12
55.0291 34223.7 40
56.0495 275828 330
58.0651 158195.9 189
61.9792 82456.1 98
63.9948 6757.5 8
66.0338 8613.3 10
67.0291 22507.3 26
67.0416 9062.3 10
68.0243 316742.6 379
68.0495 28548.4 34
69.0447 8637.7 10
70.0401 3140.9 3
70.0652 11545 13
74.0962 2443.6 2
74.9996 40146.5 48
78.0106 11281.3 13
79.0058 96684.3 115
79.0291 15468.5 18
80.0496 10190 12
81.0447 154934 185
82.0651 22729.6 27
83.0604 834257.7 999
85.076 5593.5 6
91.0058 23583.1 28
92.0263 3027.1 3
93.0449 3764.4 4
94.0654 2620.5 3
95.0604 5416.1 6
97.0399 2343.8 2
102.0106 94024.5 112
103.0058 22290.6 26
104.001 405554.3 485
106.0652 5912.5 7
107.0604 28802.4 34
108.0556 742827.3 889
109.0509 7016.7 8
110.046 7448 8
110.0713 56627.1 67
111.0553 4563.8 5
117.0215 13127.6 15
119.0371 211510.3 253
120.0557 16950 20
121.051 7902.5 9
121.076 7187.8 8
122.0712 4962.4 5
123.0666 2649.3 3
123.0917 11844.3 14
124.0868 3091.7 3
125.0824 3423.7 4
125.1071 2838.4 3
128.9967 3056.3 3
133.0509 4150.4 4
134.0459 2304.2 2
135.0665 10311.3 12
136.0744 8525.9 10
144.0323 177093.2 212
145.0274 10753.8 12
146.0228 14388.3 17
148.0869 138818.1 166
149.0823 19720.2 23
150.0775 15720.9 18
150.1025 4424.2 5
157.0272 5431.4 6
158.0226 4518.7 5
160.0619 2374.4 2
161.0695 3478.6 4
169.0276 5614 6
170.0228 16529.9 19
185.0588 19990.8 23
186.0542 41979.3 50
190.1085 15188.2 18
198.0543 2636.2 3
226.0853 31309 37
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