ACCESSION: MSBNK-MSSJ-MSJ02948
RECORD_TITLE: (E)-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$NAME: (E)-Dimethomorph
CH$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$LINK: CAS
113210-97-2
CH$LINK: CHEMSPIDER
4735560
CH$LINK: INCHIKEY
QNBTYORWCCMPQP-NBVRZTHBSA-N
CH$LINK: PUBCHEM
CID:5889665
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 14.4 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$SPLASH: splash10-014l-0970000000-a7a4e7efc17b054c6454
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
42.0337 40 [C2H7N-3H]+ 42.033826 0(3) NCC True
70.0284 116 [C3H9NO-5H]+ 70.028739 0(4.84) O(C)CCN True
77.0386 80 [C6H6-H]+ 77.038578 0(0.29) C=1C=CC=CC1 True
79.0538 57 [C6H6+H]+ 79.054228 0(5.41) C=1C=CC=CC1 True
94.0418 52 [C6H6O]+ 94.041314 0(5.17) OC=1C=CC=CC1 False
109.0648 58 [C7H8O+H]+ 109.064794 0(0.05) O(C=1C=CC=CC1)C True
110.9996 74 [C6H5Cl-H]+ 110.999607 0(0.06) ClC=1C=CC=CC1 True
121.0286 45 [C7H8O2-3H]+ 121.028406 0(1.61) OC=1C=CC=CC1OC True
122.0362 143 [C7H8O2-2H]+ 122.036231 0(0.25) OC=1C=CC=CC1OC False
125.0153 237 [C7H7Cl-H]+ 125.015255 0(0.36) ClC1=CC=C(C=C1)C True
137.0599 172 [C8H10O2-H]+ 137.059711 0(1.38) O(C=1C=CC=CC1OC)C True
195.0807 209 [C14H14O-3H]+ 195.080438 0(1.34) O(C1=CC=CC(=C1)CC=2C=CC=CC2)C True
199.0309 220 [C13H11Cl-3H]+ 199.030908 0(0.04) ClC1=CC=C(C=C1)CC=2C=CC=CC2 True
212.0396 73 [C14H11Cl-2H]+ 212.038733 0.001(4.09) ClC1=CC=C(C=C1)C(=C)C=2C=CC=CC2 False
215.0257 338 [C13H11ClO-3H]+ 215.025827 0(0.59) ClC1=CC=C(C=C1)CC2=CC=C(O)C=C2 True
223.0754 236 [C15H14O2-3H]+ 223.075357 0(0.19) OC1=CC=C(C=C1OC)C(=C)C=2C=CC=CC2 True
227.0261 424 [C14H11ClO-3H]+ 227.025827 0(1.2) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C=C2 True
235.0754 75 [C16H14O2-3H]+ 235.075357 0(0.18) O=CC=C(C=1C=CC=CC1)C=2C=CC=C(OC)C2 True
238.0983 133 [C13H16ClNO+H]+ 238.099317 0.001(4.27) O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC True
241.0417 79 [C15H13ClO-3H]+ 241.041467 0(0.97) ClC1=CC=C(C=C1)C(=C)C=2C=CC=C(OC)C2 True
242.0495 591 [C15H13ClO-2H]+ 242.049292 0(0.86) ClC1=CC=C(C=C1)C(=C)C=2C=CC=C(OC)C2 False
243.0209 406 [C14H11ClO2-3H]+ 243.02073 0(0.7) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C(O)=C2 True
257.0362 107 [C15H13ClO2-3H]+ 257.036371 0(0.66) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C(OC)=C2 True
258.0443 276 [C15H13ClO2-2H]+ 258.044196 0(0.4) ClC1=CC=C(C=C1)C(=C)C2=CC=C(O)C(OC)=C2 False
273.0675 72 [C16H15ClO2-H]+ 273.067676 0(0.65) ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2 True
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
42.0337 2.2 40
70.0284 6.3 116
77.0386 4.4 80
79.0538 3.1 57
94.0418 2.9 52
109.0648 3.2 58
110.9996 4.1 74
121.0286 2.4 45
122.0362 7.8 143
125.0153 13.0 237
137.0599 9.4 172
138.9949 25.1 458
152.0621 10.7 196
165.055 54.7 999
166.0779 4.0 74
167.0856 8.8 161
176.0622 2.1 38
177.0699 4.3 79
178.0779 6.2 113
180.0567 2.3 41
187.0312 4.6 84
194.0723 3.4 62
195.0807 11.4 209
199.0309 12.0 220
212.0396 4.0 73
215.0257 18.5 338
223.0754 12.9 236
227.0261 23.2 424
228.0326 5.0 91
229.0416 4.7 86
235.0754 4.1 75
238.0983 7.3 133
241.0417 4.3 79
242.0495 32.3 591
243.0209 22.2 406
257.0362 5.9 107
258.0443 15.1 276
273.0675 3.9 72
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