ACCESSION: MSBNK-MSSJ-MSJ02138
RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 V
DATE: 2021.10.06
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 22HP8019 to the Mass Spectrometry Society of Japan.
COMMENT: The sample was injected by direct infusion.

CH$NAME: Ditolylguanidine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₇N₃
CH$EXACT_MASS: 239.142248
CH$SMILES: CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N
CH$IUPAC: InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
CH$LINK: CAS 97-39-2
CH$LINK: CHEMSPIDER 7056
CH$LINK: INCHIKEY OPNUROKCUBTKLF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7333

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 240.14951
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0apl-4900000000-fbf721516c8a4be98b66
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  65.0395 94 [C5H6-H]+ 65.038577 0.001(14.2) C1=CC=CC1 True
  77.0397 76 [C6H6-H]+ 77.038578 0.001(14.57) C=1C=CC=CC1 True
  79.0545 309 [C6H6+H]+ 79.054228 0(3.44) C=1C=CC=CC1 True
  89.0395 136 [C7H8-3H]+ 89.038577 0.001(10.4) C=1C=CC(=CC1)C True
  91.0537 828 [C7H8-H]+ 91.054226 0.001(5.77) C=1C=CC(=CC1)C True
  93.0569 806 [C6H7N]+. 93.057297 0(4.27) NC1=CC=CC=C1 False
  106.0643 861 [C7H9N-H]+ 106.065128 0.001(7.81) NC=1C=CC=CC1C True
  108.0801 831 [C7H9N+H]+ 108.080778 0.001(6.27) NC=1C=CC=CC1C True
  116.0487 926 [C8H9N-3H]+ 116.049478 0.001(6.7) N(=C)C=1C=CC=CC1C True
  132.0686 320 [C8H10N2-2H]+. 132.068192 0(3.09) N(=CN)C=1C=CC=CC1C False
  133.0752 999 [C8H10N2-H]+ 133.076023 0.001(6.18) N(=CN)C=1C=CC=CC1C True
  223.1241 163 [C15H16N2-H]+ 223.122974 0.001(5.05) N(=CNC=1C=CC=CC1C)C=2C=CC=CC2C True
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0395 9.4093 94
  77.0397 7.5937 76
  79.0545 30.8999 309
  89.0395 13.614 136
  91.0537 82.8433 828
  93.0569 80.6478 806
  104.0506 8.8755 89
  106.0643 86.2314 861
  107.0723 15.4852 155
  108.0801 83.1405 831
  116.0487 92.6441 926
  117.0572 25.5061 255
  118.0627 35.1247 351
  132.0686 32.028 320
  133.0752 100 999
  223.1241 16.3258 163
//