ACCESSION: MSBNK-MSSJ-MSJ02140
RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0173-9400000000-b515437e79abb69cf9e9
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0232 228 [C3H4-H]+ 39.022927 0(7.0) C1=CC1 True
  65.0383 770 [C5H6-H]+ 65.038577 0(4.26) C1=CC=CC1 True
  77.0384 797 [C6H6-H]+ 77.038578 0(2.31) C=1C=CC=CC1 True
  79.0541 742 [C6H6+H]+ 79.054228 0(1.62) C=1C=CC=CC1 True
  89.0383 901 [C7H8-3H]+ 89.038577 0(3.11) C1=CC=CC=CC1 True
  91.0536 880 [C7H8-H]+ 91.054226 0.001(6.87) C=1C=CC(=CC1)C True
  93.0569 856 [C6H7N]+. 93.057297 0(4.27) NC1=CC=CC=C1 False
  106.0646 975 [C7H9N-H]+ 106.065128 0.001(4.98) NC=1C=CC=CC1C True
  116.0492 999 [C8H9N-3H]+ 116.049478 0(2.39) N(=C)C=1C=CC=CC1C True
  132.0691 189 [C8H10N2-2H]+. 132.068192 0(6.88) N(=CN)C=1C=CC=CC1C False
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  30.0343 11.5219 115
  39.0232 22.8157 228
  41.0394 6.1566 62
  51.0239 6.0753 61
  63.0237 12.9782 130
  65.0383 77.0651 770
  66.0467 12.262 122
  77.0384 79.8292 797
  78.0354 12.0806 121
  79.0541 74.319 742
  89.0383 90.148 901
  91.0536 88.0428 880
  93.0569 85.7291 856
  104.0508 7.3879 74
  106.0646 97.5936 975
  108.0816 18.5848 186
  116.0492 100 999
  117.0577 20.2694 202
  118.054 26.6999 267
  132.0691 18.9668 189
//