ACCESSION: MSBNK-BAFG-CSL23111018943
RECORD_TITLE: m-Hydroxybenzoylecgonine; 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$NAME: m-Hydroxybenzoylecgonine
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C₁₆H₁₉NO₅
CH$EXACT_MASS: 305.1263
CH$SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC(=CC=C3)O)C(=O)O
CH$IUPAC: InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)
CH$LINK: CAS 129944-99-6
CH$LINK: INCHIKEY XCJJCRPRQYXLRE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 5.39 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 306.1342
MS$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$SPLASH: splash10-01b9-4900000000-6da30f0220f35b0a87b4
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  44.0507 0.8374 9
  57.0588 1.2361 14
  65.0398 6.4605 76
  67.0428 0.7268 8
  67.055 3.2649 38
  68.0503 2.83 33
  77.0388 1.3494 16
  79.0543 0.8728 10
  81.0702 1.0204 12
  82.0662 27.4031 325
  83.0514 1.2988 15
  83.0735 8.0989 96
  84.0813 1.1473 13
  91.0547 14.4592 171
  93.0347 23.3514 277
  93.0493 0.8258 9
  93.07 2.9143 34
  94.0664 3.1449 37
  96.0813 2.4934 29
  100.0764 2.8002 33
  107.0738 0.9105 10
  108.0814 2.8728 34
  109.0665 0.6017 7
  111.044 0.7505 8
  117.058 0.678 8
  119.0497 10.8062 128
  121.0296 75.2032 893
  122.0968 6.9435 82
  124.1126 5.2581 62
  132.0807 1.1815 14
  135.0674 2.007 23
  137.0609 0.9809 11
  140.07 1.318 15
  140.1062 0.6304 7
  150.091 9.0636 107
  168.1023 84.0737 999
  186.1124 0.6127 7
  288.1214 0.8778 10
  306.1317 3.9436 46
//