ACCESSION: MSBNK-ACES_SU-AS000075
RECORD_TITLE: 4-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$NAME: 4-Methyl-1H-benzotriazole
CH$NAME: 4-methyl-2H-benzotriazole
CH$COMPOUND_CLASS: Azoles; Triazoles; Benzotriazoles
CH$FORMULA: C₇H₇N₃
CH$EXACT_MASS: 133.0640
CH$SMILES: N=1NN=C2C1C=CC=C2C
CH$IUPAC: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(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 POSITIVE
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 11.027300
AC$CHROMATOGRAPHY: UOA_RTI 360.9200
AC$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$FOCUSED_ION: BASE_PEAK 134.07095
MS$FOCUSED_ION: PRECURSOR_M/Z 134.0712
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-001i-2900000000-52aa13f474dfe0f43a13
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51.02333 883500 6
  53.039 4120048 29
  65.03881 3133549 22
  67.04175 528908 4
  77.04101 6588204 47
  78.0385 675057 5
  78.04664 782411 6
  78.05108 424522 3
  79.05916 15514247 111
  80.05411 1442688 10
  80.06218 1225249 9
  89.04469 441957 3
  91.04674 492844 4
  92.05452 5410449 39
  93.06166 1088526 8
  95.05318 4235036 30
  105.04594 5290581 38
  106.06648 6176790 44
  107.06151 1108550 8
  107.06984 420057 3
  133.06323 727544 5
  134.07095 139857552 999
  135.05559 866398 6
  135.06824 1660714 12
  135.07483 11796740 84
//