MassBank Record: LU073404

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Zamifenacin; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU073404
RECORD_TITLE: Zamifenacin; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 8363
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8361

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 36096167
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$SPLASH: splash10-014i-0900000000-04b74b960a8613172bbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.08
  91.0542 C7H7+ 1 91.0542 -0.15
  98.0963 C6H12N+ 1 98.0964 -1.36
  112.0757 C6H10NO+ 1 112.0757 0.27
  114.0913 C6H12NO+ 1 114.0913 -0.53
  119.0491 C8H7O+ 1 119.0491 -0.06
  128.0618 C10H8+ 1 128.0621 -1.84
  131.0493 C9H7O+ 1 131.0491 0.89
  137.0597 C8H9O2+ 1 137.0597 0.04
  141.0699 C11H9+ 1 141.0699 0.2
  149.0597 C9H9O2+ 1 149.0597 0.24
  151.0543 C12H7+ 1 151.0542 0.25
  151.0753 C9H11O2+ 1 151.0754 -0.23
  152.062 C12H8+ 1 152.0621 -0.23
  165.07 C13H9+ 1 165.0699 1.05
  166.0778 C13H10+ 1 166.0777 0.87
  167.0854 C13H11+ 1 167.0855 -0.76
  169.0646 C12H9O+ 1 169.0648 -1.11
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0385 141318.9 5
  91.0542 3334003 137
  98.0963 26066.2 1
  112.0757 27026.9 1
  114.0913 72346.8 2
  119.0491 2478388.2 102
  128.0618 39601.9 1
  131.0493 70922.6 2
  137.0597 499370.9 20
  141.0699 106603.6 4
  149.0597 2758384.5 113
  151.0543 36503.2 1
  151.0753 35469.4 1
  152.062 5516262 227
  165.07 5808173 239
  166.0778 2095374.8 86
  167.0854 24244518 999
  169.0646 254718.3 10
//