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MassBank Record: MSBNK-ACES_SU-AS000026

5,6-Dimethylbenzimidazole; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-ACES_SU-AS000026
RECORD_TITLE: 5,6-Dimethylbenzimidazole; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: 5,6-Dimethylbenzimidazole
CH$NAME: 5,6-dimethyl-1H-benzimidazole
CH$COMPOUND_CLASS: Benzimidazoles
CH$FORMULA: C9H10N2
CH$EXACT_MASS: 146.0844
CH$SMILES: N1=CNC=2C=C(C(=CC12)C)C
CH$IUPAC: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.047400
AC$CHROMATOGRAPHY: UOA_RTI 387.4000
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 145.07739
MS$FOCUSED_ION: PRECURSOR_M/Z 145.0772
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-0002-0900000000-d07d4e13abe87f9896a7
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  130.05345 24691 15
  131.04922 20219 12
  143.05119 18068 11
  143.06152 41076 24
  143.10701 43981 26
  143.10884 46070 27
  144.04445 31604 19
  144.06741 27355 16
  144.06973 95822 56
  144.11082 11250 7
  145.0305 19966 12
  145.07739 1696966 999
  146.02293 34792 20
  146.02625 48476 29
  146.03595 9639 6
  146.06201 16987 10
  146.07314 35992 21
  146.08072 181762 107
  147.04448 11694 7
  147.05669 16653 10
  147.06744 14788 9
  147.08276 10375 6
//

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