ACCESSION: MSBNK-MSSJ-MSJ02776
RECORD_TITLE: Mepanipyrim; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0ab9-1980000000-5d152f7464c7c865d178
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  42.0337 37 [C2H7N-3H]+ 42.033826 0(3) NCC True
  77.0385 173 [C6H6-H]+ 77.038578 0(1.01) C=1C=CC=CC1 True
  79.0541 137 [C6H6+H]+ 79.054228 0(1.62) C=1C=CC=CC1 True
  90.0338 61 [C6H7N-3H]+ 90.033822 0(0.25) N=C(C#CC)C=C True
  94.065 113 [C6H7N+H]+ 94.065123 0(1.3) NC=1C=CC=CC1 True
  104.0495 245 [C7H9N-3H]+ 104.049478 0(0.21) N=C(C#CC)C=CC True
  106.0647 543 [C7H9N-H]+ 106.065128 0(4.04) N=C(C#CC)C=CC True
  119.0604 125 [C7H6N2+H]+ 119.060377 0(0.19) C(#CC)C=1N=CN=CC1 True
  121.0759 244 [C7H8N2+H]+ 121.076025 0(1.03) N=CNC=1C=CC=CC1 True
  131.0602 332 [C8H8N2-H]+ 131.060367 0(1.28) C(#CC)C1=NC=NC(=C1)C True
  168.0684 136 [C11H12N2-4H]+ 168.068203 0(1.17) C(#CC)C=NCNC=1C=CC=CC1 False
  182.0841 216 [C12H14N2-4H]+ 182.083843 0(1.41) C(#CC)C(=NCNC=1C=CC=CC1)C False
  183.0914 275 [C12H14N2-3H]+ 183.091668 0(1.47) C(#CC)C(=NCNC=1C=CC=CC1)C True
  224.1177 999 [C14H13N3+H]+ 224.118223 0.001(2.33) C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2 True
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  42.0337 17.0 37
  77.0385 80.2 173
  79.0541 63.7 137
  90.0338 28.4 61
  94.065 52.6 113
  104.0495 113.5 245
  106.0647 252.2 543
  119.0604 58.1 125
  121.0759 113.1 244
  131.0602 153.9 332
  132.0681 38.6 83
  142.0652 104.7 226
  143.0607 81.6 176
  168.0684 63.1 136
  180.0807 72.3 156
  182.0841 100.4 216
  183.0914 127.6 275
  184.0876 79.3 171
  192.0683 59.6 128
  205.076 48.1 104
  206.0838 142.6 307
  207.0915 182.9 394
  208.0889 106.6 230
  209.0946 229.3 494
  222.1029 77.0 166
  223.1106 61.9 133
  224.1177 463.6 999
//