ACCESSION: MSBNK-Eawag-EQ310205
RECORD_TITLE: Procymidone; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3102
CH$NAME: Procymidone
CH$NAME: 3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H11Cl2NO2
CH$EXACT_MASS: 283.01668
CH$SMILES: Clc1cc(cc(Cl)c1)N2C(=O)C3(CC3(C2=O)C)C
CH$IUPAC: InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3
CH$LINK: CAS
32809-16-8
CH$LINK: KEGG
C10986
CH$LINK: PUBCHEM
CID:36242
CH$LINK: INCHIKEY
QXJKBPAVAHBARF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
33326
CH$LINK: COMPTOX
DTXSID9033923
AC$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 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.0241
MS$FOCUSED_ION: PRECURSOR_M/Z 284.024
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-014i-7940000000-32d9f76f3526ebfbc003
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.68
55.0178 C3H3O+ 1 55.0178 -0.93
57.0335 C3H5O+ 1 57.0335 0.86
57.07 C4H9+ 1 57.0699 1.63
62.9631 CClO+ 1 62.9632 -1.89
65.0386 C5H5+ 1 65.0386 0.21
67.0542 C5H7+ 1 67.0542 -0.1
68.062 C5H8+ 1 68.0621 -0.02
69.0335 C4H5O+ 1 69.0335 -0.31
69.0699 C5H9+ 1 69.0699 -0.24
71.0491 C4H7O+ 1 71.0491 -0.44
79.0543 C6H7+ 1 79.0542 0.67
81.0335 C5H5O+ 1 81.0335 -0.26
84.9839 C4H2Cl+ 1 84.984 -0.64
85.0648 C5H9O+ 1 85.0648 -0.13
86.9632 C3ClO+ 1 86.9632 0.24
94.0652 C6H8N+ 1 94.0651 0.26
95.0491 C6H7O+ 1 95.0491 -0.12
96.057 C6H8O+ 1 96.057 0.04
98.0363 C5H6O2+ 2 98.0362 0.3
98.9995 C5H4Cl+ 1 98.9996 -0.65
108.9838 C6H2Cl+ 1 108.984 -1.78
110.06 C6H8NO+ 1 110.06 -0.82
113.0597 C6H9O2+ 1 113.0597 -0.14
120.9608 C4H3Cl2+ 1 120.9606 1.14
123.044 C7H7O2+ 2 123.0441 -0.7
123.9947 C6H3ClN+ 2 123.9949 -1.24
126.9945 C6H4ClO+ 2 126.9945 -0.15
127.0183 C6H6ClN+ 2 127.0183 -0.07
128.0024 C6H5ClO+ 2 128.0023 0.05
130.0651 C9H8N+ 1 130.0651 -0.2
132.9607 C5H3Cl2+ 1 132.9606 0.21
138.0103 C7H5ClN+ 2 138.0105 -1.47
141.0572 C10H7N+ 1 141.0573 -0.64
141.0696 C11H9+ 1 141.0699 -1.68
143.0729 C10H9N+ 1 143.073 -0.35
144.0808 C10H10N+ 1 144.0808 0.1
144.9605 C6H3Cl2+ 1 144.9606 -0.91
145.0052 C6H6ClO2+ 2 145.0051 0.8
145.9685 C6H4Cl2+ 1 145.9685 0.09
151.0184 C8H6ClN+ 2 151.0183 0.28
152.0262 C8H7ClN+ 2 152.0262 0.37
152.9976 C7H4ClNO+ 2 152.9976 0.11
153.034 C8H8ClN+ 2 153.034 0.01
154.0652 C11H8N+ 1 154.0651 0.48
157.0888 C11H11N+ 1 157.0886 1.01
158.0965 C11H12N+ 1 158.0964 0.22
158.9762 C7H5Cl2+ 1 158.9763 -0.58
159.9716 C6H4Cl2N+ 2 159.9715 0.12
160.9795 C9H2ClO+ 2 160.9789 3.61
161.987 C6H6Cl2N+ 2 161.9872 -1.18
162.023 C10H7Cl+ 1 162.0231 -0.49
162.9712 C6H5Cl2O+ 1 162.9712 0.02
164.0262 C9H7ClN+ 2 164.0262 -0.02
165.034 C9H8ClN+ 2 165.034 0.01
167.0729 C12H9N+ 1 167.073 -0.06
168.0808 C12H10N+ 1 168.0808 0.03
171.068 C11H9NO+ 1 171.0679 0.61
171.9715 C7H4Cl2N+ 2 171.9715 -0.12
172.9668 C9ClNO+ 1 172.9663 3.05
173.9872 C7H6Cl2N+ 2 173.9872 0.28
175.0183 C10H6ClN+ 2 175.0183 -0.16
176.0387 C11H9Cl+ 1 176.0387 -0.17
177.0343 C10H8ClN+ 2 177.034 1.87
178.0418 C10H9ClN+ 2 178.0418 -0.13
179.0132 C9H6ClNO+ 2 179.0132 -0.07
179.0496 C10H10ClN+ 2 179.0496 -0.38
184.9796 C8H5Cl2N+ 2 184.9794 1.27
185.9872 C8H6Cl2N+ 2 185.9872 0.26
187.9664 C7H4Cl2NO+ 2 187.9664 -0.08
188.0027 C8H8Cl2N+ 2 188.0028 -0.48
188.0263 C11H7ClN+ 1 188.0262 0.57
189.0337 C11H8ClN+ 1 189.034 -1.42
192.0575 C11H11ClN+ 1 192.0575 0.24
193.0654 C11H12ClN+ 1 193.0653 0.78
195.9714 C9H4Cl2N+ 2 195.9715 -0.92
197.9872 C9H6Cl2N+ 2 197.9872 -0.06
198.995 C9H7Cl2N+ 2 198.995 -0.08
199.9666 C8H4Cl2NO+ 2 199.9664 0.77
200.0027 C9H8Cl2N+ 2 200.0028 -0.46
201.034 C12H8ClN+ 1 201.034 -0.14
202.0418 C12H9ClN+ 1 202.0418 -0.26
203.0495 C12H10ClN+ 1 203.0496 -0.44
204.0577 C12H11ClN+ 1 204.0575 1.21
206.0369 C11H9ClNO+ 1 206.0367 0.74
210.9949 C10H7Cl2N+ 2 210.995 -0.74
212.0028 C10H8Cl2N+ 2 212.0028 0.04
213.0107 C10H9Cl2N+ 2 213.0107 0.3
213.9822 C9H6Cl2NO+ 2 213.9821 0.67
214.0186 C10H10Cl2N+ 2 214.0185 0.6
220.0524 C12H11ClNO+ 1 220.0524 0.37
221.0601 C12H12ClNO+ 1 221.0602 -0.56
222.9951 C11H7Cl2N+ 1 222.995 0.47
224.0028 C11H8Cl2N+ 1 224.0028 -0.09
225.9824 C10H6Cl2NO+ 2 225.9821 1.39
227.9977 C10H8Cl2NO+ 2 227.9977 -0.33
228.0341 C11H12Cl2N+ 1 228.0341 -0.27
236.0026 C12H8Cl2N+ 1 236.0028 -1.11
238.0185 C12H10Cl2N+ 1 238.0185 -0.05
239.0266 C12H11Cl2N+ 1 239.0263 1.1
239.9977 C11H8Cl2NO+ 1 239.9977 0.02
241.0056 C11H9Cl2NO+ 1 241.0056 0.08
256.0293 C12H12Cl2NO+ 1 256.029 0.99
266.0129 C13H10Cl2NO+ 1 266.0134 -1.71
284.0248 C13H12Cl2NO2+ 1 284.024 2.92
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
53.0023 69991.6 9
55.0178 8479.4 1
57.0335 22314.7 2
57.07 16954.4 2
62.9631 10403.9 1
65.0386 1229713.6 158
67.0542 7729777.3 999
68.062 41866.8 5
69.0335 51573.5 6
69.0699 390213.1 50
71.0491 42587.7 5
79.0543 18535.1 2
81.0335 48153.8 6
84.9839 77202.2 9
85.0648 366602.9 47
86.9632 19098.7 2
94.0652 13411.7 1
95.0491 1786175.5 230
96.057 239087.7 30
98.0363 10665.5 1
98.9995 13075.5 1
108.9838 85207.4 11
110.06 49237.4 6
113.0597 327644.4 42
120.9608 22129.4 2
123.044 11685.7 1
123.9947 16940 2
126.9945 210619.4 27
127.0183 193964.3 25
128.0024 165817.8 21
130.0651 39767.7 5
132.9607 76046.2 9
138.0103 11178.3 1
141.0572 11974 1
141.0696 14992.5 1
143.0729 104936.9 13
144.0808 21548.1 2
144.9605 93959.6 12
145.0052 40139.9 5
145.9685 78481.6 10
151.0184 504414.3 65
152.0262 18427.7 2
152.9976 81588 10
153.034 14507.6 1
154.0652 17506 2
157.0888 86906.7 11
158.0965 238352.7 30
158.9762 24048.1 3
159.9716 440963 56
160.9795 155322.5 20
161.987 91746 11
162.023 15329.5 1
162.9712 565933.3 73
164.0262 459531.5 59
165.034 357555.9 46
167.0729 143614.3 18
168.0808 226059.7 29
171.068 14497.7 1
171.9715 1312047.1 169
172.9668 1176960.4 152
173.9872 287054 37
175.0183 53596.3 6
176.0387 59602.4 7
177.0343 93147.4 12
178.0418 1334822.9 172
179.0132 52676.8 6
179.0496 128512.2 16
184.9796 53462.5 6
185.9872 1804771 233
187.9664 143659.1 18
188.0027 65990.7 8
188.0263 126624.8 16
189.0337 20513.4 2
192.0575 489190.1 63
193.0654 234966.1 30
195.9714 78818.3 10
197.9872 883437.5 114
198.995 265896 34
199.9666 83919.6 10
200.0027 193261 24
201.034 14086.8 1
202.0418 400776.3 51
203.0495 310873.1 40
204.0577 18675.2 2
206.0369 188424.1 24
210.9949 15972.2 2
212.0028 1133110.4 146
213.0107 77759.1 10
213.9822 145858.9 18
214.0186 47292.2 6
220.0524 87942.8 11
221.0601 72076.1 9
222.9951 21837.3 2
224.0028 108319.1 13
225.9824 41037.4 5
227.9977 315244.4 40
228.0341 232694.3 30
236.0026 17021.9 2
238.0185 2488662.7 321
239.0266 61660.2 7
239.9977 146209 18
241.0056 167238.7 21
256.0293 134225.8 17
266.0129 10026.7 1
284.0248 12150 1
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