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MassBank Record: MSBNK-ACES_SU-AS000020

2-Hydroxybenzimidazole; 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-AS000020
RECORD_TITLE: 2-Hydroxybenzimidazole; 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$NAME: 2-Hydroxybenzimidazole
CH$NAME: 1,3-dihydrobenzimidazol-2-one
CH$COMPOUND_CLASS: Benzimidazoles
CH$FORMULA: C7H6N2O
CH$EXACT_MASS: 134.0480
CH$SMILES: O=C1NC=2C=CC=CC2N1
CH$IUPAC: InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)

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 8.286700
AC$CHROMATOGRAPHY: UOA_RTI 171.4700
AC$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$FOCUSED_ION: BASE_PEAK 133.04063
MS$FOCUSED_ION: PRECURSOR_M/Z 133.0408
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-001i-0900000000-2bd2fa3301bb003eb1cc
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  100.96718 69189 17
  132.03313 144425 36
  132.04494 21446 5
  132.04657 21385 5
  132.05614 62784 16
  132.05777 65038 16
  133.01263 30873 8
  133.04063 3957257 999
  133.06679 53773 14
  134.03786 30135 8
  134.04411 323635 82
  134.894 29580 7
  134.89589 28727 7
  134.98991 38174 10
  135.04424 46316 12
  135.08087 23125 6
//

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