ACCESSION: MSBNK-MSSJ-MSJ02139
RECORD_TITLE: Ditolylguanidine; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-05ox-9800000000-ea311dde9dea29b603b9
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  65.0385 599 [C5H6-H]+ 65.038577 0(1.18) C1=CC=CC1 True
  77.0388 368 [C6H6-H]+ 77.038578 0(2.89) C=1C=CC=CC1 True
  79.0541 651 [C6H6+H]+ 79.054228 0(1.62) C=1C=CC=CC1 True
  89.0385 649 [C7H8-3H]+ 89.038577 0(0.86) C=1C=CC(=CC1)C True
  91.0536 864 [C7H8-H]+ 91.054226 0.001(6.87) C=1C=CC(=CC1)C True
  93.0569 841 [C6H7N]+. 93.069876 0(4.27) NC1=CC=CC=C1 False
  106.0645 937 [C7H9N-H]+ 106.065128 0.001(5.92) NC=1C=CC=CC1C True
  108.0806 723 [C7H9N+H]+ 108.080778 0(1.65) NC=1C=CC=CC1C True
  116.0488 999 [C8H9N-3H]+ 116.049478 0.001(5.84) N(=C)C=1C=CC=CC1C True
  132.0687 289 [C8H10N2-2H]+. 132.068192 0(3.85) N(=CN)C=1C=CC=CC1C False
  133.0763 387 [C8H10N2-H]+ 133.076023 0(2.08) N(=CN)C=1C=CC=CC1C True
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  30.0344 5.2776 53
  39.0238 4.081 41
  65.0385 60.0095 599
  77.0388 36.8121 368
  78.0354 5.9931 60
  79.0541 65.1977 651
  89.0385 65.0018 649
  91.0536 86.497 864
  93.0569 84.1906 841
  104.0508 6.4402 64
  106.0645 93.7955 937
  107.0721 9.075 91
  108.0806 72.3546 723
  116.0488 100 999
  117.0573 25.1982 252
  118.0573 28.7456 287
  132.0687 28.9492 289
  133.0763 38.7309 387
//