ACCESSION: MSBNK-Eawag-EQ310203
RECORD_TITLE: Procymidone; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0aos-5490000000-68a3a19018c1ddce46db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.02
57.0698 C4H9+ 1 57.0699 -1.69
65.0386 C5H5+ 1 65.0386 0.21
67.0542 C5H7+ 1 67.0542 -0.4
69.0698 C5H9+ 1 69.0699 -0.53
71.0491 C4H7O+ 1 71.0491 -0.86
85.0648 C5H9O+ 1 85.0648 -0.25
94.0651 C6H8N+ 1 94.0651 -0.17
95.0491 C6H7O+ 1 95.0491 -0.33
96.0569 C6H8O+ 1 96.057 -0.59
97.0647 C6H9O+ 1 97.0648 -0.53
113.0597 C6H9O2+ 1 113.0597 -0.32
123.044 C7H7O2+ 2 123.0441 -0.7
126.995 C6H4ClO+ 2 126.9945 3.79
127.0184 C6H6ClN+ 2 127.0183 0.41
144.9599 C6H3Cl2+ 1 144.9606 -4.84
151.0184 C8H6ClN+ 2 151.0183 0.34
152.9975 C7H4ClNO+ 2 152.9976 -0.54
157.0887 C11H11N+ 1 157.0886 0.82
158.0965 C11H12N+ 1 158.0964 0.47
158.9767 C7H5Cl2+ 1 158.9763 2.88
159.9714 C6H4Cl2N+ 2 159.9715 -0.63
160.9794 C9H2ClO+ 2 160.9789 3.42
161.9871 C6H6Cl2N+ 2 161.9872 -0.56
162.9711 C6H5Cl2O+ 1 162.9712 -0.78
164.0264 C9H7ClN+ 2 164.0262 1.2
165.034 C9H8ClN+ 2 165.034 0.07
167.073 C12H9N+ 1 167.073 0.47
168.0808 C12H10N+ 1 168.0808 0.14
171.9715 C7H4Cl2N+ 2 171.9715 -0.47
172.9668 C9ClNO+ 1 172.9663 3.05
173.9872 C7H6Cl2N+ 2 173.9872 -0.06
176.039 C11H9Cl+ 1 176.0387 1.48
178.0417 C10H9ClN+ 2 178.0418 -0.58
179.0132 C9H6ClNO+ 2 179.0132 -0.18
179.0496 C10H10ClN+ 2 179.0496 0.06
180.0209 C9H7ClNO+ 2 180.0211 -0.93
185.0835 C12H11NO+ 1 185.0835 -0.25
185.9872 C8H6Cl2N+ 2 185.9872 0.05
187.9664 C7H4Cl2NO+ 2 187.9664 -0.14
188.0028 C8H8Cl2N+ 2 188.0028 -0.11
188.0261 C11H7ClN+ 1 188.0262 -0.34
192.0574 C11H11ClN+ 1 192.0575 -0.12
193.0653 C11H12ClN+ 1 193.0653 0.16
197.9871 C9H6Cl2N+ 2 197.9872 -0.36
198.995 C9H7Cl2N+ 2 198.995 0.22
199.9665 C8H4Cl2NO+ 2 199.9664 0.02
200.0027 C9H8Cl2N+ 2 200.0028 -0.46
202.0184 C9H10Cl2N+ 2 202.0185 -0.2
202.0417 C12H9ClN+ 1 202.0418 -0.71
203.0496 C12H10ClN+ 1 203.0496 -0.39
206.0366 C11H9ClNO+ 1 206.0367 -0.57
210.9951 C10H7Cl2N+ 2 210.995 0.4
212.0028 C10H8Cl2N+ 2 212.0028 0.09
213.9821 C9H6Cl2NO+ 2 213.9821 -0.12
214.0184 C10H10Cl2N+ 2 214.0185 -0.33
214.9898 C9H7Cl2NO+ 2 214.9899 -0.33
220.0524 C12H11ClNO+ 1 220.0524 0.24
221.0602 C12H12ClNO+ 1 221.0602 -0.1
224.003 C11H8Cl2N+ 1 224.0028 0.75
225.9824 C10H6Cl2NO+ 2 225.9821 1.21
227.9978 C10H8Cl2NO+ 2 227.9977 0.19
228.034 C11H12Cl2N+ 1 228.0341 -0.4
231.0447 C13H10ClNO+ 1 231.0445 0.81
238.0184 C12H10Cl2N+ 1 238.0185 -0.17
239.0262 C12H11Cl2N+ 1 239.0263 -0.49
240.0341 C12H12Cl2N+ 1 240.0341 -0.09
241.0056 C11H9Cl2NO+ 1 241.0056 0.2
256.029 C12H12Cl2NO+ 1 256.029 0.02
266.0134 C13H10Cl2NO+ 1 266.0134 0.13
284.0239 C13H12Cl2NO2+ 1 284.024 -0.11
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
55.0178 10828.6 1
57.0698 9101.9 1
65.0386 312702.1 36
67.0542 4607814.6 541
69.0698 1148098.3 134
71.0491 13544.3 1
85.0648 401480.1 47
94.0651 11055.4 1
95.0491 5528244 649
96.0569 201844.9 23
97.0647 13063.1 1
113.0597 1986669.5 233
123.044 125457.7 14
126.995 10288.2 1
127.0184 59692.6 7
144.9599 35535.3 4
151.0184 123217.5 14
152.9975 12551.9 1
157.0887 57465.6 6
158.0965 44347.6 5
158.9767 11293.1 1
159.9714 117707.9 13
160.9794 68739.2 8
161.9871 333519.6 39
162.9711 42769.6 5
164.0264 78623.1 9
165.034 139767.4 16
167.073 24767.1 2
168.0808 81302.3 9
171.9715 1404977.2 165
172.9668 71309 8
173.9872 201561.1 23
176.039 21664.8 2
178.0417 690848.3 81
179.0132 44314.6 5
179.0496 194295.2 22
180.0209 17570.4 2
185.0835 45844.8 5
185.9872 2172920.8 255
187.9664 354153.6 41
188.0028 23940.9 2
188.0261 56256.3 6
192.0574 425070.1 49
193.0653 526417.4 61
197.9871 562279.5 66
198.995 151761.3 17
199.9665 227851.7 26
200.0027 276557.7 32
202.0184 63539.5 7
202.0417 198382.5 23
203.0496 528995.3 62
206.0366 108529 12
210.9951 10610.8 1
212.0028 1328965.2 156
213.0103 122336.5017 14
213.9821 407523.8 47
214.0184 506272.8 59
214.9898 18370.3 2
220.0524 151072.7 17
221.0602 461236.9 54
224.003 15699 1
225.9824 13642.8 1
227.9978 888293.7 104
228.034 2608754.9 306
231.0447 38460 4
238.0184 1788939.8 210
239.0262 378743.5 44
240.0341 85504.5 10
241.0056 409451.2 48
256.029 8505627.3 999
266.0134 70996.8 8
284.0239 2056307 241
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