ACCESSION: MSBNK-BAFG-CSL23111027058
RECORD_TITLE: Tetrahydroharman-3-carboxylic acid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0ftr-9500000000-f7f73f50a16b05146485
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  37.0067 1.2 37
  38.0147 0.7 21
  39.0223 4.2 129
  50.0146 5 154
  51.0228 16.4 505
  52.0309 0.5 15
  59.9986 0.7 21
  61.0055 1.3 40
  62.0144 4.6 141
  63.0223 10.8 333
  64.0297 0.5 15
  65.0378 4.8 148
  73.0059 0.6 18
  74.0144 8.1 249
  75.0219 11 339
  76.0174 0.8 24
  76.0298 2.6 80
  77.0375 24.3 749
  78.0457 1.4 43
  85.0065 0.4 12
  86.0142 0.8 24
  87.0212 1.2 37
  88.0286 1.1 33
  89.0376 32.4 999
  90.0328 0.5 15
  90.0454 4.3 132
  91.0531 1.7 52
  101.037 3.4 104
  102.0453 5.9 181
  103.0533 2.1 64
  105.043 0.7 21
  113.0367 3.5 107
  114.0436 2.4 74
  115.0531 26.9 829
  116.0481 1.9 58
  117.056 2 61
  126.0439 1.9 58
  127.0522 4.5 138
  128.049 2.8 86
  128.0595 5 154
  129.0426 2.2 67
  130.0643 1.4 43
  139.0529 6.5 200
  140.0477 6.5 200
  141.0555 2 61
  142.0623 0.7 21
  154.0632 2.3 70
  155.0585 0.7 21
  166.0628 2.5 77
  167.07 1.6 49
//