ACCESSION: MSBNK-BAFG-CSL2311107637
RECORD_TITLE: 1-(o-Tolyl)-biguanide; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 1-(o-Tolyl)-biguanide
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₉H₁₃N₅
CH$EXACT_MASS: 191.1171
CH$SMILES: Cc1ccccc1N=C(N)N=C(N)N
CH$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: INCHIKEY SQZCAOHYQSOZCE-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.675 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 192.1244
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0api-2900000000-0277005dcd40967f8148
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  43.0384 107.6 202
  60.0614 209.8 394
  65.0423 6.8 12
  77.0405 6.2 11
  79.0562 12.4 23
  85.0524 27.9 52
  89.0396 24.2 45
  91.0557 152.6 287
  93.0581 29.2 54
  104.0495 18.6 34
  106.065 430 808
  108.0806 134.7 253
  116.0491 364.5 685
  117.0566 16.9 31
  118.0521 17.4 32
  131.06 28 52
  132.0673 52 97
  133.0755 531 999
  141.0436 15.1 28
  150.1021 193.3 363
  158.0708 98.8 185
  175.0975 99.1 186
  192.1239 55.4 104
//