MassBank Record: MSBNK-BAFG-CSL2311107627
ACCESSION: MSBNK-BAFG-CSL2311107627
RECORD_TITLE: 1-(o-Tolyl)-biguanide; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-0apl-5900000000-86c3e9f181ad279114ea
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
43.0388 122.9 241
60.0613 221.2 435
65.0431 38.2 75
68.028 11.2 22
77.0409 26 51
79.0566 44.1 86
85.0527 18.8 37
89.0402 96.4 189
91.0556 397.3 782
93.0587 90.6 178
104.0493 30.1 59
106.0652 507.5 999
108.0807 119.6 235
114.0332 5.2 10
116.0492 464.5 914
117.0567 34.9 68
118.0519 48.8 96
131.06 47.8 94
132.0679 78.2 153
133.0756 388.9 765
141.044 20.3 39
150.1022 26.1 51
158.0708 29.3 57
175.0967 8.7 17
//