ACCESSION: MSBNK-MSSJ-MSJ02147
RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-005c-9500000000-74185d1d77409e9d7dc6
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  40.0059 123 [CH4N2-4H]- 40.006697 0.001(19.93) N=CN False
  41.0137 440 [CH4N2-3H]- 41.014522 0.001(20.05) N=CN True
  106.0651 214 [C7H9N-H]- 106.066225 0.001(10.61) NC=1C=CC=CC1C True
  131.0604 682 [C8H10N2-3H]- 131.06147 0.001(8.16) N(=CN)C=1C=CC=CC1C True
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  40.0059 12.3584 123
  41.0137 44.0324 440
  78.958 100 999
  106.0651 21.4009 214
  131.0604 68.2935 682
//