ACCESSION: MSBNK-BAFG-CSL23111027050
RECORD_TITLE: Tetrahydroharman-3-carboxylic acid; LC-ESI-QTOF; MS2; 20 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$NAME: Tetrahydroharman-3-carboxylic acid
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₃H₁₄N₂O₂
CH$EXACT_MASS: 230.1055
CH$SMILES: CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2
CH$IUPAC: InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)
CH$LINK: CAS 5470-37-1
CH$LINK: INCHIKEY ZUPHXNBLQCSEIA-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 5.62 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 231.1128
MS$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$SPLASH: splash10-0a4i-0920000000-1ca9ed6a9c204dbd7b57
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  74.0229 15.3 22
  102.0545 6.8 10
  130.0643 64.4 95
  143.0721 11.9 17
  144.0795 27.9 41
  146.0591 36.4 54
  154.0644 30.5 45
  157.0872 13.4 19
  158.096 671.3 999
  168.0802 96.8 144
  170.0955 11.5 17
  188.0699 208.4 310
  196.0735 11.9 17
  214.0861 275 409
  231.1132 104 154
//