ACCESSION: MSBNK-BAFG-CSL23111027056
RECORD_TITLE: Tetrahydroharman-3-carboxylic acid; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-016r-4900000000-05228d22f39348385a25
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  39.0229 2.3 27
  50.0146 0.9 10
  51.0228 7.4 87
  61.0057 1 11
  62.0127 1.9 22
  63.0218 5.8 68
  65.0379 5.8 68
  74.0141 2 23
  75.022 7.5 88
  76.0297 2.1 24
  77.0381 40.8 484
  78.0454 1.3 15
  89.038 33.6 398
  90.0455 14.1 167
  91.0529 10.3 122
  101.0365 9.8 116
  102.0324 1.2 14
  102.0455 7.6 90
  103.0533 8.1 96
  113.0375 1.3 15
  114.0451 1.9 22
  115.0538 84.2 999
  116.0491 3.3 39
  116.0608 3.4 40
  117.0567 17.4 206
  126.0445 2.2 26
  127.0528 7.3 86
  128.0544 39.7 471
  129.0432 3.9 46
  129.0653 1.7 20
  130.0639 12.4 147
  139.0533 10.1 119
  140.0487 7.7 91
  141.0575 3.5 41
  142.0638 9.2 109
  143.0701 9.3 110
  154.064 7.6 90
  155.0601 2 23
  156.0782 2.3 27
  166.0633 11.9 141
  167.0725 16.2 192
  168.0809 1.3 15
//