ACCESSION: MSBNK-Eawag-EQ01154207
RECORD_TITLE: 2-Hydroxytrimipramine; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0a4i-9100000000-9ffa4e109c42c5b3a481
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.16
  58.0651 C3H8N+ 1 58.0651 -0.38
  70.0651 C4H8N+ 1 70.0651 0.27
  71.073 C4H9N+ 1 71.073 1.29
  84.0809 C5H10N+ 1 84.0808 1.03
  85.0885 C5H11N+ 1 85.0886 -0.65
  91.0542 C7H7+ 1 91.0542 0.03
  100.1121 C6H14N+ 1 100.1121 -0.07
  107.0491 C7H7O+ 1 107.0491 -0.19
  165.07 C13H9+ 1 165.0699 0.88
  167.0728 C12H9N+ 1 167.073 -1
  180.0809 C13H10N+ 1 180.0808 0.83
  181.065 C13H9O+ 1 181.0648 1.29
  181.0882 C13H11N+ 1 181.0886 -1.95
  208.0759 C14H10NO+ 1 208.0757 0.99
  209.0839 C14H11NO+ 1 209.0835 1.87
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  56.0495 2504479.5 21
  58.0651 114653704 999
  70.0651 2203815.2 19
  71.073 1748357.2 15
  84.0809 908806.6 7
  85.0885 795963.8 6
  91.0542 1133361.6 9
  100.1121 2195315.8 19
  107.0491 587624.2 5
  165.07 1411266.8 12
  167.0728 1675071.8 14
  180.0809 7515727.5 65
  181.065 900999.8 7
  181.0882 981850.6 8
  208.0759 3727471 32
  209.0839 5455017 47
//