MassBank Record: MSBNK-MSSJ-MSJ02166
ACCESSION: MSBNK-MSSJ-MSJ02166
RECORD_TITLE: Tolylbiguanide; ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 192.12435
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03dl-9400000000-35306e87c82b940f0420
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
43.0293 587 [CH4N2-H]+ 43.029075 0(5.22) N=CN True
60.0558 999 [CH5N3+H]+ 60.055624 0(2.93) N=C(N)N True
79.0552 54 [C6H6+H]+ 79.054228 0.001(12.3) C=1C=CC=CC1 True
89.0396 55 [C7H8-3H]+ 89.03858 0.001(11.5) Cc1ccccc1 True
91.0549 396 [C7H8-H]+ 91.054226 0.001(7.41) C=1C=CC(=CC1)C True
106.0659 457 [C7H9N-H]+ 106.065128 0.001(7.28) NC=1C=CC=CC1C True
116.0503 363 [C8H9N-3H]+ 116.04947 0.001(8.0) Cc1ccccc1N=C True
133.077 185 [C8H10N2-H]+ 133.076023 0.001(7.34) N=CNC=1C=CC=CC1C True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
43.0293 58.7691 587
60.0558 100 999
65.0394 5.968 60
79.0552 5.3831 54
89.0396 5.477 55
91.0549 39.6603 396
93.0583 6.3911 64
106.0659 45.7296 457
108.0818 7.5776 76
116.0503 36.3239 363
133.077 18.535 185
//