ACCESSION: MSBNK-MSSJ-MSJ02167
RECORD_TITLE: Tolylbiguanide; 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$NAME: Tolylbiguanide
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₉H₁₃N₅
CH$EXACT_MASS: 191.11708
CH$SMILES: Cc1ccccc1NC(=N)NC(=N)N
CH$IUPAC: InChI=1S/C9H13N5/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11/h2-5H,1H3,(H6,10,11,12,13,14)
CH$LINK: CAS 93-69-6
CH$LINK: CHEMSPIDER 6888
CH$LINK: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7155

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$FOCUSED_ION: PRECURSOR_M/Z 192.12435
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9100000000-c37fe85d1c3cf86690ff
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  43.0291 999 [CH4N2-H]+ 43.029075 0(0.57) N=CN True
  60.0559 516 [CH5N3+H]+ 60.055624 0(4.6) N=C(N)N True
  77.0394 95 [C6H6-H]+ 77.038578 0.001(10.67) C=1C=CC=CC1 True
  79.0551 110 [C6H6+H]+ 79.054228 0.001(11.03) C=1C=CC=CC1 True
  89.0394 174 [C7H8-3H]+ 89.03858 0.001(8.1) Cc1ccccc1 True
  91.0546 600 [C7H8-H]+ 91.054226 0(4.11) C=1C=CC(=CC1)C True
  106.0658 356 [C7H9N-H]+ 106.065128 0.001(6.34) NC=1C=CC=CC1C True
  116.0503 230 [C8H9N-3H]+ 116.04947 0.001(7.2) Cc1ccccc1N=C True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  43.0291 100 999
  60.0559 51.6809 516
  65.0392 28.5148 285
  77.0394 9.5288 95
  79.0551 10.9779 110
  89.0394 17.4563 174
  91.0546 60.0558 600
  93.0582 11.9704 120
  106.0658 35.6706 356
  116.0503 23.0213 230
//