ACCESSION: MSBNK-Eawag-EQ01154205
RECORD_TITLE: 2-Hydroxytrimipramine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11542

CH$NAME: 2-Hydroxytrimipramine
CH$NAME: 11-[3-(dimethylamino)-2-methylpropyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₆N₂O
CH$EXACT_MASS: 310.2045135
CH$SMILES: CC(CN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O)CN(C)C
CH$IUPAC: InChI=1S/C20H26N2O/c1-15(13-21(2)3)14-22-19-7-5-4-6-16(19)8-9-17-12-18(23)10-11-20(17)22/h4-7,10-12,15,23H,8-9,13-14H2,1-3H3
CH$LINK: PUBCHEM CID:160610
CH$LINK: INCHIKEY FQJSSUOYVSEYPF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 141133

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.165 min

MS$FOCUSED_ION: BASE_PEAK 311.2116
MS$FOCUSED_ION: PRECURSOR_M/Z 311.2118
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1

PK$SPLASH: splash10-0a4i-9310000000-b6afd3bf0f9895914626
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.85
  56.0496 C3H6N+ 1 56.0495 1.52
  58.0651 C3H8N+ 1 58.0651 -0.25
  71.0728 C4H9N+ 1 71.073 -1.82
  85.0886 C5H11N+ 1 85.0886 -0.47
  100.1121 C6H14N+ 1 100.1121 0
  107.0494 C7H7O+ 1 107.0491 2.66
  209.0838 C14H11NO+ 1 209.0835 1.14
  224.1071 C15H14NO+ 1 224.107 0.66
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0542 434693.1 3
  56.0496 552121.3 3
  58.0651 142730576 999
  71.0728 988250.6 6
  85.0886 1479230.2 10
  100.1121 48653880 340
  107.0494 802493.3 5
  209.0838 17669032 123
  224.1071 10344214 72
//