ACCESSION: MSBNK-ACES_SU-AS000027
RECORD_TITLE: 5-Methyl-1H-benzotriazole; 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$NAME: 5-Methyl-1H-benzotriazole
CH$NAME: 5-methyl-2H-benzotriazole
CH$COMPOUND_CLASS: Azoles; Triazoles; Benzotriazoles
CH$FORMULA: C₇H₇N₃
CH$EXACT_MASS: 133.0640
CH$SMILES: N=1NN=C2C=C(C=CC12)C
CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,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 10.814050
AC$CHROMATOGRAPHY: UOA_RTI 316.5800
AC$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$FOCUSED_ION: BASE_PEAK 132.05685
MS$FOCUSED_ION: PRECURSOR_M/Z 132.0569
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-001i-0900000000-816462f3ce5f35336caf
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.27542 48968 1
  53.26874 57148 1
  58.95228 47020 1
  61.17446 56392 1
  62.27674 43877 1
  70.77644 49264 1
  85.46586 55309 1
  95.60753 51415 1
  111.25048 50650 1
  126.6685 49246 1
  130.96005 52641 1
  131.04939 99848 2
  132.05685 41769224 999
  132.08405 296000 7
//