ACCESSION: MSBNK-MSSJ-MSJ02733
RECORD_TITLE: Diclomezine; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
DATE: 2022.03.14
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$NAME: Diclomezine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C11H8Cl2N2O
CH$EXACT_MASS: 254.001368
CH$SMILES: CC1=C(C=C(C=C1Cl)C2=NNC(=O)C=C2)Cl
CH$IUPAC: InChI=1S/C11H8Cl2N2O/c1-6-8(12)4-7(5-9(6)13)10-2-3-11(16)15-14-10/h2-5H,1H3,(H,15,16)
CH$LINK: CAS
62865-36-5
CH$LINK: CHEMSPIDER
84266
CH$LINK: INCHIKEY
UWQMKVBQKFHLCE-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:93341
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 31.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
MS$FOCUSED_ION: PRECURSOR_M/Z 255.008645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4l-1910000000-7c179bff851c8c408066
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
52.0179 100 [C3H5N-3H]+ 52.018174 0(5.28) N=CC=C True
53.0021 157 [C3H4O-3H]+ 53.002191 0(1.72) O=CC=C True
70.0289 70 [C3H5NO-H]+ 70.028743 0(2.24) O=C(N)C=C True
80.013 411 [C4H5NO-3H]+ 80.013093 0(1.17) O=CC=CC=N True
89.0383 121 [C7H8-3H]+ 89.038575 0(3.09) C=1C=CC(=CC1)C True
122.9994 553 [C7H7Cl-3H]+ 122.999605 0(1.66) ClC=1C=CC=CC1C True
128.062 216 [C10H12-4H]+ 128.062054 0(0.42) C=CCC1=CC=C(C=C1)C False
140.0252 124 [C7H6ClN+H]+ 140.026152 0.001(6.8) ClC1=CC=CC(C=N)=C1 True
141.0454 97 [C8H9Cl+H]+ 141.046553 0.001(8.17) ClC1=CC(=CC=C1C)C True
156.0677 65 [C10H12N2-4H]+ 156.068203 0(3.22) N(N)=C(C=C)C1=CC=C(C=C1)C False
157.0756 166 [C10H12N2-3H]+ 157.076028 0(2.73) N(N)=C(C=C)C1=CC=C(C=C1)C True
158.976 999 [C7H6Cl2-H]+ 158.976276 0(1.74) ClC1=CC=CC(Cl)=C1C True
163.0312 364 [C10H11Cl-3H]+ 163.030908 0(1.79) ClC1=CC(=CC=C1C)CC=C True
174.994 133 [C10H9ClO-5H]+ 174.994521 0.001(2.98) O=CC=CCC=1C=CC=C(Cl)C1 True
176.0037 195 [C10H9ClO-4H]+ 176.002346 0.001(7.69) O=CC=CCC=1C=CC=C(Cl)C1 False
185.0712 225 [C11H10N2O-H]+ 185.070942 0(1.4) O=C1C=CC(=NN1)C=2C=CC(=CC2)C True
191.025 90 [C11H11ClO-3H]+ 191.025827 0.001(4.33) O=CC=CCC1=CC=C(C(Cl)=C1)C True
191.0362 255 [C10H11ClN2-3H]+ 191.037057 0.001(4.49) ClC1=CC(=CC=C1C)C(=NN)C=C True
209.9872 380 [C10H9Cl2N-3H]+ 209.987176 0(0.11) ClC=1C=C(C=C(Cl)C1C)C(=N)C=C True
219.0324 195 [C11H9ClN2O-H]+ 219.031971 0(1.96) O=C1C=CC(=NN1)C=2C=CC(=C(Cl)C2)C True
255.0082 546 [C11H8Cl2N2O+H]+ 255.00865 0(1.76) O=C1C=CC(=NN1)C=2C=C(Cl)C(=C(Cl)C2)C True
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
52.0179 0.2 100
53.0021 0.4 157
70.0289 0.2 70
80.013 1.0 411
89.0383 0.3 121
106.0651 0.4 151
122.9994 1.3 553
124.0078 0.4 145
128.062 0.5 216
129.0699 0.3 143
130.0649 0.2 96
140.0252 0.3 124
141.0343 2.4 966
141.0454 0.2 97
156.0677 0.2 65
157.0756 0.4 166
158.976 2.4 999
163.0312 0.9 364
165.0342 0.2 62
174.994 0.3 133
176.0037 0.5 195
184.0627 0.2 102
185.0712 0.5 225
191.025 0.2 90
191.0362 0.6 255
192.0453 0.5 198
209.9872 0.9 380
219.0324 0.5 195
255.0082 1.3 546
//
