ACCESSION: MSBNK-MSSJ-MSJ02778
RECORD_TITLE: Mepanipyrim; 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$NAME: Mepanipyrim
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C14H13N3
CH$EXACT_MASS: 223.110947
CH$SMILES: CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2
CH$IUPAC: InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)
CH$LINK: CAS
110235-47-7
CH$LINK: CHEMSPIDER
77839
CH$LINK: INCHIKEY
CIFWZNRJIBNXRE-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:86296
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 15.1 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$FOCUSED_ION: PRECURSOR_M/Z 224.118224
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05r3-9410000000-8edd7c595bd00a73e9f8
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
39.0227 193 [C3H4-H]+ 39.022926 0(5.79) C#CC True
42.0335 404 [C2H7N-3H]+ 42.033826 0(7.76) NCC True
51.0226 356 [C4H6-3H]+ 51.022928 0(6.42) C(#CC)C True
53.0384 137 [C4H6-H]+ 53.038578 0(3.35) C(#CC)C True
63.0227 192 [C5H6-3H]+ 63.022928 0(3.61) C#CCC=C True
65.0383 155 [C5H8-3H]+ 65.038575 0(4.24) C(#CCC)C True
66.0337 203 [C4H5N-H]+ 66.033825 0(1.89) N=CC#CC True
67.029 206 [C3H6N2-3H]+ 67.029077 0(1.15) N=CN=CC True
77.0382 999 [C6H6-H]+ 77.038578 0(4.9) C=1C=CC=CC1 True
79.0538 155 [C6H6+H]+ 79.054228 0(5.41) C=1C=CC=CC1 True
92.0491 191 [C6H7N-H]+ 92.049472 0(4.05) NC=1C=CC=CC1 True
104.0492 132 [C7H9N-3H]+ 104.049478 0(2.67) N=C(C#CC)C=CC True
105.0446 159 [C6H4N2+H]+ 105.044722 0(1.16) C#CC=1N=CN=CC1 True
106.0646 229 [C7H9N-H]+ 106.065128 0.001(4.98) N=C(C#CC)C=CC True
119.06 101 [C7H6N2+H]+ 119.060377 0(3.17) C(#CC)C=1N=CN=CC1 True
181.0756 236 [C12H12N2-3H]+ 181.076028 0(2.36) C#CCC=CN=CNC=1C=CC=CC1 True
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
39.0227 57.1 193
42.0335 119.4 404
51.0226 105.3 356
53.0384 40.7 137
63.0227 56.9 192
65.0383 46.0 155
66.0337 60.1 203
67.029 60.9 206
77.0382 295.7 999
78.034 44.0 149
79.0538 45.9 155
80.0492 36.2 122
89.0382 54.0 182
92.0491 56.6 191
93.057 50.1 169
104.0492 39.0 132
105.0446 47.1 159
106.0646 67.8 229
115.0538 57.5 194
119.06 29.9 101
140.0492 73.2 247
151.054 33.1 112
152.0616 46.8 158
178.0648 39.3 133
181.0756 69.7 236
205.0756 133.8 452
//
