ACCESSION: MSBNK-MSSJ-MSJ02777
RECORD_TITLE: Mepanipyrim; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0a6r-9520000000-07399d2dcae904b4e02f
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0227 81 [C3H4-H]+ 39.022926 0(5.79) C#CC True
  42.0336 384 [C2H7N-3H]+ 42.033826 0(5.38) NCC True
  51.0228 154 [C4H6-3H]+ 51.022928 0(2.5) C(#CC)C True
  53.0384 98 [C4H6-H]+ 53.038578 0(3.35) C(#CC)C True
  63.0228 117 [C5H6-3H]+ 63.022928 0(2.02) C#CCC=C True
  65.0383 99 [C5H8-3H]+ 65.038575 0(4.24) C(#CCC)C True
  66.0337 207 [C4H5N-H]+ 66.033825 0(1.89) N=CC#CC True
  77.0383 999 [C6H6-H]+ 77.038578 0(3.6) C=1C=CC=CC1 True
  79.0539 230 [C6H6+H]+ 79.054228 0(4.15) C=1C=CC=CC1 True
  92.0493 179 [C6H7N-H]+ 92.049472 0(1.87) NC=1C=CC=CC1 True
  104.0493 234 [C7H9N-3H]+ 104.049478 0(1.71) N=C(C#CC)C=CC True
  106.0647 430 [C7H9N-H]+ 106.065128 0(4.04) N=C(C#CC)C=CC True
  119.0603 181 [C7H6N2+H]+ 119.060377 0(0.65) C(#CC)C=1N=CN=CC1 True
  143.0605 162 [C9H10N2-3H]+ 143.060373 0(0.89) N(C=C)=CNC=1C=CC=CC1 True
  181.0763 346 [C12H12N2-3H]+ 181.076028 0(1.5) C#CCC=CN=CNC=1C=CC=CC1 True
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  39.0227 20.4 81
  42.0336 96.4 384
  51.0228 38.8 154
  53.0384 24.5 98
  63.0228 29.4 117
  65.0383 24.9 99
  66.0337 52.0 207
  67.029 39.4 157
  77.0383 250.8 999
  78.0341 18.0 72
  79.0539 57.7 230
  80.0494 34.4 137
  89.0385 30.3 121
  90.0337 25.7 102
  92.0493 44.9 179
  93.0571 39.0 155
  94.065 31.8 126
  104.0493 58.8 234
  105.0447 41.0 163
  106.0647 108.0 430
  115.054 50.5 201
  116.0494 30.8 123
  119.0603 45.5 181
  140.0496 57.4 228
  143.0605 40.6 162
  152.0619 32.5 129
  181.0763 86.9 346
  205.076 173.8 692
  206.0834 55.4 221
//