ACCESSION: MSBNK-BAFG-CSL2311107633
RECORD_TITLE: 1-(o-Tolyl)-biguanide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0006-9100000000-09e49c006dc9f8c010b9
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  42.0297 3.2 14
  43.039 150.4 690
  53.0444 2.3 10
  60.0613 70.7 324
  64.0336 3.5 16
  65.0437 177.6 815
  66.0503 14.1 64
  67.0459 3.3 15
  68.0284 26.4 121
  77.0419 93.2 427
  78.0362 11.2 51
  79.057 29.9 137
  80.053 4.7 21
  85.0517 3.5 16
  88.018 2.4 11
  89.0407 125.1 574
  90.0401 17.5 80
  91.0556 217.6 999
  92.0504 10 45
  93.0589 76.4 350
  104.0496 21.5 98
  105.0558 2.8 12
  106.0655 56 257
  114.0334 3.1 14
  116.0498 28.8 132
  117.0565 7.7 35
  118.0527 17.8 81
  131.06 10.6 48
  132.0678 7.4 33
//