ACCESSION: MSBNK-Eawag-EQ310204
RECORD_TITLE: Procymidone; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-014s-9870000000-2aa6bda0a5ebfb9e1832
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.43
57.0335 C3H5O+ 1 57.0335 0.5
57.0699 C4H9+ 1 57.0699 -0.47
65.0386 C5H5+ 1 65.0386 0.05
67.0542 C5H7+ 1 67.0542 -0.4
68.0621 C5H8+ 1 68.0621 0.56
69.0334 C4H5O+ 1 69.0335 -0.74
69.0699 C5H9+ 1 69.0699 -0.39
71.0491 C4H7O+ 1 71.0491 -0.58
81.0334 C5H5O+ 1 81.0335 -0.63
83.0491 C5H7O+ 1 83.0491 -0.02
85.0648 C5H9O+ 1 85.0648 -0.25
94.0649 C6H8N+ 1 94.0651 -2.61
95.0491 C6H7O+ 1 95.0491 -0.33
96.057 C6H8O+ 1 96.057 -0.07
113.0597 C6H9O2+ 1 113.0597 -0.41
123.044 C7H7O2+ 2 123.0441 -0.62
126.9944 C6H4ClO+ 1 126.9945 -1.17
127.0184 C6H6ClN+ 2 127.0183 0.56
128.0023 C6H5ClO+ 2 128.0023 -0.66
143.0729 C10H9N+ 1 143.073 -0.42
144.9604 C6H3Cl2+ 1 144.9606 -1.53
145.0051 C6H6ClO2+ 2 145.0051 -0.16
145.968 C6H4Cl2+ 1 145.9685 -2.86
151.0183 C8H6ClN+ 2 151.0183 -0.25
157.0885 C11H11N+ 1 157.0886 -0.9
158.0964 C11H12N+ 1 158.0964 -0.16
158.9763 C7H5Cl2+ 1 158.9763 0.05
159.9715 C6H4Cl2N+ 2 159.9715 -0.01
160.9793 C9H2ClO+ 2 160.9789 2.62
161.9872 C6H6Cl2N+ 2 161.9872 0.24
162.9711 C6H5Cl2O+ 1 162.9712 -0.53
164.026 C9H7ClN+ 2 164.0262 -0.63
165.034 C9H8ClN+ 2 165.034 0.07
167.0729 C12H9N+ 1 167.073 -0.54
168.0807 C12H10N+ 1 168.0808 -0.33
171.9715 C7H4Cl2N+ 2 171.9715 -0.41
172.9668 C9ClNO+ 1 172.9663 3.05
173.9872 C7H6Cl2N+ 2 173.9872 -0.06
176.0386 C11H9Cl+ 1 176.0387 -0.91
177.034 C10H8ClN+ 2 177.034 -0.1
178.0417 C10H9ClN+ 2 178.0418 -0.36
179.0136 C9H6ClNO+ 2 179.0132 1.94
179.0494 C10H10ClN+ 2 179.0496 -1.05
184.9794 C8H5Cl2N+ 2 184.9794 0.24
185.0835 C12H11NO+ 1 185.0835 0.13
185.9872 C8H6Cl2N+ 2 185.9872 0.1
187.9665 C7H4Cl2NO+ 2 187.9664 0.02
188.0028 C8H8Cl2N+ 2 188.0028 -0.32
188.0259 C11H7ClN+ 1 188.0262 -1.08
189.0337 C11H8ClN+ 1 189.034 -1.53
192.0574 C11H11ClN+ 1 192.0575 -0.33
193.0653 C11H12ClN+ 1 193.0653 -0.1
195.9719 C9H4Cl2N+ 2 195.9715 1.78
197.9871 C9H6Cl2N+ 2 197.9872 -0.51
198.995 C9H7Cl2N+ 2 198.995 -0.23
199.9664 C8H4Cl2NO+ 2 199.9664 -0.43
200.0027 C9H8Cl2N+ 2 200.0028 -0.46
201.0341 C12H8ClN+ 1 201.034 0.8
202.0185 C9H10Cl2N+ 2 202.0185 -0.01
202.0416 C12H9ClN+ 1 202.0418 -0.81
203.0495 C12H10ClN+ 1 203.0496 -0.63
204.0575 C12H11ClN+ 1 204.0575 0.33
206.0368 C11H9ClNO+ 1 206.0367 0.25
212.0028 C10H8Cl2N+ 2 212.0028 0
213.0106 C10H9Cl2N+ 2 213.0107 -0.31
213.9821 C9H6Cl2NO+ 2 213.9821 0.11
214.0185 C10H10Cl2N+ 2 214.0185 -0.01
214.9899 C9H7Cl2NO+ 2 214.9899 -0.28
220.0522 C12H11ClNO+ 1 220.0524 -0.54
221.0602 C12H12ClNO+ 1 221.0602 0.08
222.9952 C11H7Cl2N+ 1 222.995 0.78
224.0028 C11H8Cl2N+ 1 224.0028 0
225.9822 C10H6Cl2NO+ 2 225.9821 0.59
227.9978 C10H8Cl2NO+ 2 227.9977 0.11
228.0341 C11H12Cl2N+ 1 228.0341 -0.31
231.0445 C13H10ClNO+ 1 231.0445 -0.32
238.0185 C12H10Cl2N+ 1 238.0185 -0.13
239.0262 C12H11Cl2N+ 1 239.0263 -0.53
239.998 C11H8Cl2NO+ 1 239.9977 1.02
240.0333 C12H12Cl2N+ 1 240.0341 -3.55
241.0055 C11H9Cl2NO+ 1 241.0056 -0.21
256.0291 C12H12Cl2NO+ 1 256.029 0.06
266.013 C13H10Cl2NO+ 1 266.0134 -1.56
284.0239 C13H12Cl2NO2+ 1 284.024 -0.07
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
53.0023 44452.3 6
57.0335 12013 1
57.0699 10367.7 1
65.0386 720194.3 103
67.0542 6927532.8 999
68.0621 15389.9 2
69.0334 50996.1 7
69.0699 932893.3 134
71.0491 22089 3
81.0334 21468.7 3
83.0491 15300.1 2
85.0648 523800.9 75
94.0649 15548.8 2
95.0491 4559949.2 657
96.057 290032.7 41
113.0597 1143993.2 164
123.044 56811.5 8
126.9944 42970.2 6
127.0184 100101.8 14
128.0023 42270.2 6
143.0729 16590.2 2
144.9604 46457.3 6
145.0051 13083.2 1
145.968 23105.2 3
151.0183 231042.2 33
157.0885 101935 14
158.0964 172935.5 24
158.9763 17399.4 2
159.9715 275633.9 39
160.9793 148084.9 21
161.9872 260389.7 37
162.9711 157998.7 22
164.026 237712.6 34
165.034 281970.2 40
167.0729 57951.7 8
168.0807 165726.9 23
171.9715 1831739.3 264
172.9668 351744.8 50
173.9872 271566.5 39
176.0386 59982.7 8
177.034 50082 7
178.0417 1073731.9 154
179.0136 83521.9 12
179.0494 223252.9 32
184.9794 13864.8 1
185.0835 22450.4 3
185.9872 2567610.5 370
187.9665 302199.8 43
188.0028 75988.8 10
188.0259 71785.6 10
189.0337 13786.6 1
192.0574 511935.2 73
193.0653 430732 62
195.9719 17791.2 2
197.9871 708479.3 102
198.995 247344.6 35
199.9664 145034.3 20
200.0027 270887.9 39
201.0341 11000.9 1
202.0185 102007.2 14
202.0416 323833.7 46
203.0495 526034.7 75
204.0575 21963.4 3
206.0368 212370.4 30
212.0028 1239295.2 178
213.0106 122587.6 17
213.9821 304646.1 43
214.0185 259138.7 37
214.9899 19809.2 2
220.0522 154698 22
221.0602 302186.4 43
222.9952 37625.4 5
224.0028 46032.1 6
225.9822 22184.7 3
227.9978 894067 128
228.0341 1287598.4 185
231.0445 17562.3 2
238.0185 2256576 325
239.0262 278138.5 40
239.998 74286.8 10
240.0333 14309 2
241.0055 505017.6 72
256.0291 2139406 308
266.013 22039.1 3
284.0239 365476.4 52
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