ACCESSION: MSBNK-BAFG-CSL23111027055
RECORD_TITLE: Tetrahydroharman-3-carboxylic acid; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-016u-2900000000-9a67bbe78c7b5b4530cc
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  51.0228 3.2 30
  63.0217 1.5 14
  65.0376 5.6 54
  74.0146 1.3 12
  75.022 3.1 29
  77.0379 35.5 342
  89.0376 26.1 251
  90.0461 19.2 185
  91.0536 21.7 209
  101.0373 7.7 74
  102.0457 7.6 73
  103.0537 9.8 94
  114.0465 1.7 16
  115.0534 103.6 999
  116.048 3.4 32
  116.0613 15.2 146
  117.0568 39.9 384
  118.063 1.4 13
  126.0449 2.1 20
  127.0532 9.5 91
  128.05 60.8 586
  129.043 4 38
  129.0685 6 57
  130.0645 27.2 262
  139.052 6.8 65
  140.0479 5.1 49
  140.0595 1.4 13
  141.0562 3 28
  142.0642 31.1 299
  143.0719 45.8 441
  154.0637 9.5 91
  155.06 3.9 37
  156.0795 16.9 162
  157.0866 1.3 12
  166.0627 14.1 135
  167.0719 39.8 383
  168.0806 6.5 62
//