ACCESSION: MSBNK-MSSJ-MSJ02168
RECORD_TITLE: Tolylbiguanide; 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$NAME: Tolylbiguanide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0006-9000000000-3d095345cd4894f89b33
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0234 96 [C3H6-3H]+ 39.022927 0(12.0) C=CC True
  43.0289 999 [CH4N2-H]+ 43.029075 0(4.07) N=CN True
  60.0561 188 [CH5N3+H]+ 60.055624 0(7.93) N=C(N)N True
  77.0392 148 [C6H6-H]+ 77.038578 0.001(8.08) C=1C=CC=CC1 True
  79.055 76 [C6H6+H]+ 79.054228 0.001(9.77) C=1C=CC=CC1 True
  89.0393 172 [C7H8-3H]+ 89.03858 0.001(8.1) Cc1ccccc1 True
  91.0544 359 [C7H8-H]+ 91.054226 0(1.92) C=1C=CC(=CC1)C True
  106.066 119 [C7H9N-H]+ 106.065128 0.001(8.22) NC=1C=CC=CC1C True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  39.0234 9.6403 96
  43.0289 100 999
  60.0561 18.8102 188
  65.0387 44.8195 448
  77.0392 14.7705 148
  79.055 7.6092 76
  89.0393 17.2365 172
  91.0544 35.9039 359
  93.0581 10.1494 101
  106.066 11.8709 119
//