ACCESSION: MSBNK-MSSJ-MSJ02136
RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-059x-0790000000-e69d58d2a3d0dfe2e839
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  106.0661 147 [C7H9N-H]+ 106.065128 0.001(9.16) NC=1C=CC=CC1C True
  108.0802 691 [C7H9N+H]+ 108.080778 0.001(5.35) NC=1C=CC=CC1C True
  116.0512 49 [C8H9N-3H]+ 116.049478 0.002(14.84) N(=C)C=1C=CC=CC1C True
  133.0753 768 [C8H10N2-H]+ 133.076023 0.001(5.43) N(=CN)C=1C=CC=CC1C True
  223.1221 928 [C15H16N2-H]+ 223.122974 0.001(3.92) N(=CNC=1C=CC=CC1C)C=2C=CC=CC2C True
  240.1485 999 [C15H17N3+H]+ 240.149519 0.001(4.24) N(=C(N)NC=1C=CC=CC1C)C=2C=CC=CC2C True
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  106.0661 14.7046 147
  108.0802 69.1615 691
  116.0512 4.9055 49
  133.0753 76.8948 768
  223.1221 92.8563 928
  240.1485 100 999
//