ACCESSION: MSBNK-MSSJ-MSJ02955
RECORD_TITLE: (Z)-Dimethomorph; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
DATE: 2023.10.22
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: (Z)-Dimethomorph
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C21H22ClNO4
CH$EXACT_MASS: 387.123736
CH$SMILES: COC1=C(C=C(C=C1)/C(=C\C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
CH$IUPAC: InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-
CH$LINK: CAS
113210-98-3
CH$LINK: CHEMSPIDER
4576347
CH$LINK: INCHIKEY
QNBTYORWCCMPQP-JXAWBTAJSA-N
CH$LINK: PUBCHEM
CID:5463781
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution
MS$FOCUSED_ION: PRECURSOR_M/Z 388.131013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-016u-0970000000-68af70c93ca25dfa0847
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
42.0336 41 [C2H7N-3H]+ 42.033826 0(5.38) NCC True
70.0286 124 [C3H9NO-5H]+ 70.028739 0(1.99) O(C)CCN True
77.0385 92 [C6H6-H]+ 77.038578 0(1.01) C=1C=CC=CC1 True
79.054 63 [C6H6+H]+ 79.054228 0(2.88) C=1C=CC=CC1 True
94.0412 62 [C6H6O]+ 94.041314 0(1.21) OC=1C=CC=CC1 False
109.0647 55 [C7H8O+H]+ 109.064794 0(0.87) O(C=1C=CC=CC1)C True
110.9994 74 [C6H5Cl-H]+ 110.999607 0(1.86) ClC=1C=CC=CC1 True
121.0284 44 [C7H8O2-3H]+ 121.028406 0(0.05) OC=1C=CC=CC1OC True
122.0361 154 [C7H8O2-2H]+ 122.036231 0(1.07) OC=1C=CC=CC1OC False
125.0151 253 [C7H7Cl-H]+ 125.015255 0(1.24) ClC1=CC=C(C=C1)C True
137.0597 185 [C8H10O2-H]+ 137.059711 0(0.08) O(C=1C=CC=CC1OC)C True
195.0801 202 [C14H14O-3H]+ 195.080438 0(1.73) O(C1=CC=CC(=C1)CC=2C=CC=CC2)C True
199.0308 229 [C13H11Cl-3H]+ 199.030908 0(0.54) ClC1=CC=C(C=C1)CC=2C=CC=CC2 True
212.0383 81 [C14H11Cl-2H]+ 212.038733 0(2.04) ClC1=CC=C(C=C1)C(=C)C=2C=CC=CC2 False
215.0257 356 [C13H11ClO-3H]+ 215.025827 0(0.59) ClC1=CC=C(C=C1)CC2=CC=C(O)C=C2 True
223.0752 231 [C15H14O2-3H]+ 223.075357 0(0.7) OC1=CC=C(C=C1OC)C(=C)C=2C=CC=CC2 True
227.0257 452 [C14H11ClO-3H]+ 227.025827 0(0.56) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C=C2 True
235.0748 88 [C16H14O2-3H]+ 235.075357 0.001(2.37) O=CC=C(C=1C=CC=CC1)C=2C=CC=C(OC)C2 True
238.0987 149 [C13H16ClNO+H]+ 238.099317 0.001(2.59) O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC True
241.0414 77 [C15H13ClO-3H]+ 241.041467 0(0.28) ClC1=CC=C(C=C1)C(=C)C=2C=CC=C(OC)C2 True
242.049 611 [C15H13ClO-2H]+ 242.049292 0(1.21) ClC1=CC=C(C=C1)C(=C)C=2C=CC=C(OC)C2 False
243.0206 416 [C14H11ClO2-3H]+ 243.02073 0(0.54) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C(O)=C2 True
257.0363 117 [C15H13ClO2-3H]+ 257.036371 0(0.27) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C(OC)=C2 True
258.044 286 [C15H13ClO2-2H]+ 258.044196 0(0.76) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C(OC)=C2 False
273.0675 85 [C16H15ClO2-H]+ 273.067676 0(0.65) ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2 True
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
42.0336 7.1 41
70.0286 21.4 124
77.0385 15.9 92
79.054 10.8 63
94.0412 10.6 62
109.0647 9.4 55
110.9994 12.7 74
121.0284 7.6 44
122.0361 26.5 154
125.0151 43.6 253
129.0098 4.6 27
137.0597 31.9 185
138.9951 80.9 469
152.0619 36.8 214
165.0552 172.1 999
166.0773 11.6 67
167.0855 27.4 159
176.0623 7.2 42
177.0693 15.2 88
178.0773 18.7 109
179.0851 6.8 39
180.0568 7.2 42
187.0307 15.8 92
194.0726 10.8 62
195.0801 34.8 202
199.0308 39.5 229
212.0383 14.0 81
215.0257 61.4 356
223.0752 39.8 231
227.0257 77.8 452
228.033 16.0 93
229.0411 15.0 87
235.0748 15.1 88
238.0987 25.6 149
241.0414 13.3 77
242.049 105.2 611
243.0206 71.6 416
257.0363 20.1 117
258.044 49.3 286
273.0675 14.7 85
//