ACCESSION: MSBNK-Eawag-EQ310206
RECORD_TITLE: Procymidone; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-014i-6920000000-dffe812b0f14c45aa878
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.06
53.9975 C2NO+ 1 53.9974 1.67
55.018 C3H3O+ 1 55.0178 2.52
57.0335 C3H5O+ 1 57.0335 0.5
57.07 C4H9+ 1 57.0699 1.46
62.9631 CClO+ 1 62.9632 -1.41
65.0386 C5H5+ 1 65.0386 0.51
67.0542 C5H7+ 1 67.0542 -0.1
68.062 C5H8+ 1 68.0621 -0.17
69.0335 C4H5O+ 1 69.0335 0.13
69.0698 C5H9+ 1 69.0699 -0.53
71.0492 C4H7O+ 1 71.0491 0.4
79.0542 C6H7+ 1 79.0542 -0.34
81.0335 C5H5O+ 1 81.0335 0.48
83.0489 C5H7O+ 1 83.0491 -2.42
84.9839 C4H2Cl+ 1 84.984 -0.05
85.0648 C5H9O+ 1 85.0648 0.57
86.9632 C3ClO+ 1 86.9632 -0.1
94.0652 C6H8N+ 1 94.0651 0.58
95.0491 C6H7O+ 1 95.0491 -0.01
96.057 C6H8O+ 1 96.057 -0.17
98.0362 C5H6O2+ 1 98.0362 -0.42
98.9997 C5H4Cl+ 1 98.9996 0.77
108.9839 C6H2Cl+ 1 108.984 -0.13
110.0601 C6H8NO+ 1 110.06 0.54
113.0596 C6H9O2+ 1 113.0597 -0.76
120.9608 C4H3Cl2+ 1 120.9606 1.14
123.9948 C6H3ClN+ 2 123.9949 -0.59
126.9945 C6H4ClO+ 2 126.9945 0.09
127.0183 C6H6ClN+ 2 127.0183 0.09
128.0024 C6H5ClO+ 2 128.0023 0.44
130.0653 C9H8N+ 1 130.0651 1.26
132.9607 C5H3Cl2+ 1 132.9606 0.36
138.0105 C7H5ClN+ 2 138.0105 0.05
141.0574 C10H7N+ 1 141.0573 0.99
141.07 C11H9+ 1 141.0699 1.16
143.073 C10H9N+ 1 143.073 0.41
144.0808 C10H10N+ 1 144.0808 0.31
144.9607 C6H3Cl2+ 1 144.9606 0.47
145.0051 C6H6ClO2+ 2 145.0051 0.18
145.9688 C6H4Cl2+ 1 145.9685 2.01
151.0184 C8H6ClN+ 2 151.0183 0.28
152.0262 C8H7ClN+ 2 152.0262 0.18
152.9976 C7H4ClNO+ 2 152.9976 -0.08
153.0338 C8H8ClN+ 2 153.034 -1.1
154.0653 C11H8N+ 1 154.0651 1.13
157.0888 C11H11N+ 1 157.0886 0.95
158.0965 C11H12N+ 1 158.0964 0.53
158.9765 C7H5Cl2+ 1 158.9763 1.18
159.9716 C6H4Cl2N+ 2 159.9715 0.24
160.9794 C9H2ClO+ 2 160.9789 3.05
161.9873 C6H6Cl2N+ 2 161.9872 0.86
162.0232 C10H7Cl+ 1 162.0231 0.56
162.9712 C6H5Cl2O+ 1 162.9712 0.14
164.0261 C9H7ClN+ 2 164.0262 -0.2
165.034 C9H8ClN+ 2 165.034 -0.11
167.073 C12H9N+ 1 167.073 0.18
168.0808 C12H10N+ 1 168.0808 0.03
171.0682 C11H9NO+ 1 171.0679 1.78
171.9716 C7H4Cl2N+ 2 171.9715 0.23
172.9668 C9ClNO+ 1 172.9663 2.99
173.9872 C7H6Cl2N+ 2 173.9872 0.22
175.0184 C10H6ClN+ 2 175.0183 0.64
176.0391 C11H9Cl+ 1 176.0387 2.33
177.0339 C10H8ClN+ 2 177.034 -0.33
178.0418 C10H9ClN+ 2 178.0418 -0.02
179.0134 C9H6ClNO+ 2 179.0132 0.93
179.0494 C10H10ClN+ 2 179.0496 -1.22
180.021 C9H7ClNO+ 2 180.0211 -0.38
184.9798 C8H5Cl2N+ 2 184.9794 2.18
185.9873 C8H6Cl2N+ 2 185.9872 0.48
187.9664 C7H4Cl2NO+ 2 187.9664 -0.35
188.0029 C8H8Cl2N+ 2 188.0028 0.21
188.0262 C11H7ClN+ 1 188.0262 0.41
189.0342 C11H8ClN+ 1 189.034 1.07
192.0575 C11H11ClN+ 1 192.0575 0.09
193.0657 C11H12ClN+ 1 193.0653 2.08
195.9714 C9H4Cl2N+ 2 195.9715 -0.57
197.9872 C9H6Cl2N+ 2 197.9872 0.05
198.9949 C9H7Cl2N+ 2 198.995 -0.53
199.9668 C8H4Cl2NO+ 2 199.9664 1.67
200.0031 C9H8Cl2N+ 2 200.0028 1.09
202.0417 C12H9ClN+ 1 202.0418 -0.31
203.0496 C12H10ClN+ 1 203.0496 -0.09
204.0581 C12H11ClN+ 1 204.0575 3.22
206.037 C11H9ClNO+ 1 206.0367 1.32
210.9952 C10H7Cl2N+ 2 210.995 0.78
212.0029 C10H8Cl2N+ 2 212.0028 0.28
213.9821 C9H6Cl2NO+ 2 213.9821 0.02
220.0527 C12H11ClNO+ 1 220.0524 1.37
222.9952 C11H7Cl2N+ 1 222.995 1
224.0027 C11H8Cl2N+ 1 224.0028 -0.58
225.9825 C10H6Cl2NO+ 2 225.9821 1.79
227.9979 C10H8Cl2NO+ 2 227.9977 0.5
236.0027 C12H8Cl2N+ 1 236.0028 -0.39
238.0185 C12H10Cl2N+ 1 238.0185 0.16
239.9977 C11H8Cl2NO+ 1 239.9977 -0.07
241.0058 C11H9Cl2NO+ 1 241.0056 1.08
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
53.0023 96386.5 15
53.9975 9879.9 1
55.018 12289.8 1
57.0335 13848.6 2
57.07 16333.9 2
62.9631 9670.9 1
65.0386 1503329.7 234
67.0542 6395182.5 999
68.062 49410.3 7
69.0335 38842.2 6
69.0698 144596.4 22
71.0492 42242.3 6
79.0542 15408.7 2
81.0335 76146.5 11
83.0489 8529.8 1
84.9839 103428.9 16
85.0648 225154.8 35
86.9632 146164.7 22
94.0652 17230.1 2
95.0491 701043.4 109
96.057 122370.6 19
98.0362 16375.1 2
98.9997 27455.3 4
108.9839 357016.7 55
110.0601 153941.1 24
113.0596 66715.7 10
120.9608 23085.1 3
123.9948 40392.7 6
126.9945 295328.4 46
127.0183 203482.6 31
128.0024 325366.4 50
130.0653 50962.7 7
132.9607 275884.7 43
138.0105 44285.1 6
141.0574 21073 3
141.07 73952.7 11
143.073 200098.2 31
144.0808 45640.1 7
144.9607 231838.8 36
145.0051 80555 12
145.9688 86396.8 13
151.0184 382646.8 59
152.0262 42616.9 6
152.9976 142038.9 22
153.0338 20838.1 3
154.0653 50588.6 7
157.0888 93689.4 14
158.0965 171744.6 26
158.9765 42729.9 6
159.9716 305181.1 47
160.9794 132360.5 20
161.9873 21985.9 3
162.0232 16267.1 2
162.9712 936830 146
164.0261 615282.8 96
165.034 246250.7 38
167.073 224993.1 35
168.0808 275666.4 43
171.0682 12865.6 2
171.9716 642901.2 100
172.9668 1835615.1 286
173.9872 281770.3 44
175.0184 42959.5 6
176.0391 22760.7 3
177.0339 139876 21
178.0418 1176293.5 183
179.0134 17748.8 2
179.0494 17019.5 2
180.021 17601.5 2
184.9798 67760 10
185.9873 789790.7 123
187.9664 19609.6 3
188.0029 20311.5 3
188.0262 159791.1 24
189.0342 39601.5 6
192.0575 328597.6 51
193.0657 45312.9 7
195.9714 49151.4 7
197.9872 850892 132
198.9949 114881.6 17
199.9668 21461 3
200.0031 64967.9 10
202.0417 320317.4 50
203.0496 188212.1 29
204.0581 18023.1 2
206.037 110362.5 17
210.9952 42144.9 6
212.0029 890862.4 139
213.9821 62096 9
220.0527 43444.5 6
222.9952 23415.7 3
224.0027 101281.2 15
225.9825 13745.8 2
227.9979 87680.3 13
236.0027 11101.7 1
238.0185 1842810.9 287
239.9977 130219.1 20
241.0058 20647.8 3
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