ACCESSION: MSBNK-BAFG-CSL23111027212
RECORD_TITLE: Tetrahydroharman-3-carboxylic acid; LC-ESI-QTOF; MS2; 40 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$FOCUSED_ION: PRECURSOR_M/Z 229.0982
MS$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$SPLASH: splash10-014l-0900000000-fe7d0a0eef04581e92ff
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  72.0084 1.9 46
  92.0522 0.6 14
  100.041 1.5 36
  116.0499 41.2 999
  142.0667 31.5 763
  143.0765 0.5 12
  153.0619 0.5 12
  154.0638 0.5 12
  156.0696 1.3 31
  156.0802 10.3 249
  158.0961 0.4 9
  166.0661 0.6 14
  166.0724 0.6 14
  168.0799 1.2 29
  185.109 0.6 14
//