ACCESSION: MSBNK-LCSB-LU073403
RECORD_TITLE: Zamifenacin; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 734
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8403
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8402
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Zamifenacin
CH$NAME: (3R)-3-benzhydryloxy-1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₇H₂₉NO₃
CH$EXACT_MASS: 415.2147
CH$SMILES: C(CC1=CC2=C(OCO2)C=C1)N1CCC[C@H](C1)OC(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C27H29NO3/c1-3-8-22(9-4-1)27(23-10-5-2-6-11-23)31-24-12-7-16-28(19-24)17-15-21-13-14-25-26(18-21)30-20-29-25/h1-6,8-11,13-14,18,24,27H,7,12,15-17,19-20H2/t24-/m1/s1
CH$LINK: CAS 127308-82-1
CH$LINK: CHEBI 93417
CH$LINK: PUBCHEM CID:3086618
CH$LINK: INCHIKEY BDNFQGRSKSQXRI-XMMPIXPASA-N
CH$LINK: CHEMSPIDER 2343200

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.040 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 416.222
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 44897728
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 2.99.2

PK$SPLASH: splash10-014i-0900000000-c9c417b3aabf0af20655
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.1
  98.0964 C6H12N+ 1 98.0964 -0.51
  114.0914 C6H12NO+ 1 114.0913 0.4
  119.0492 C8H7O+ 1 119.0491 0.19
  137.0597 C8H9O2+ 1 137.0597 0.15
  149.0597 C9H9O2+ 1 149.0597 0.24
  152.062 C12H8+ 1 152.0621 -0.03
  165.0701 C13H9+ 1 165.0699 1.32
  166.078 C13H10+ 1 166.0777 1.79
  167.0855 C13H11+ 1 167.0855 -0.39
  169.0647 C12H9O+ 1 169.0648 -0.48
  248.1281 C14H18NO3+ 1 248.1281 0.12
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.0542 1024395.1 28
  98.0964 42426.5 1
  114.0914 42266.2 1
  119.0492 1418833.6 39
  137.0597 304445.1 8
  149.0597 5752613.5 161
  152.062 1024403 28
  165.0701 1545197.6 43
  166.078 484789.4 13
  167.0855 35521936 999
  169.0647 39800 1
  248.1281 50687.2 1
//