ACCESSION: MSBNK-MSSJ-MSJ02142
RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 10 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 238.13496
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0019-0590000000-b905d03134eade5e3870
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  106.0653 16 [C7H9N-H]- 106.066225 0.001(8.72) NC=1C=CC=CC1C True
  131.0604 576 [C8H10N2-3H]- 131.06147 0.001(8.16) N(=CN)C=1C=CC=CC1C True
  238.1335 999 [C15H17N3-H]- 238.134966 0.001(6.16) N(=C(N)NC=1C=CC=CC1C)C=2C=CC=CC2C True
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  106.0653 1.6184 16
  131.0604 57.6338 576
  238.1335 100 999
//