ACCESSION: MSBNK-Athens_Univ-AU258905
RECORD_TITLE: Fenpropidin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2589

CH$NAME: Fenpropidin
CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₃₁N
CH$EXACT_MASS: 273.2456500
CH$SMILES: CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C
CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3
CH$LINK: CAS 67306-00-7
CH$LINK: CHEBI 83291
CH$LINK: KEGG C18726
CH$LINK: PUBCHEM CID:91694
CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82797
CH$LINK: COMPTOX DTXSID9058157

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.393 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 207.1487
MS$FOCUSED_ION: PRECURSOR_M/Z 274.2529
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00ls-0900000000-94ad5fbe31e5f1e2f287
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.52
  116.0592 C8[13]CH7+ 1 116.0581 9.54
  117.0693 C9H9+ 1 117.0699 -4.88
  118.0727 C8[13]CH9+ 1 118.0738 -8.78
  119.0847 C9H11+ 1 119.0855 -6.69
  120.088 C8[13]CH11+ 1 120.0894 -11.7
  128.0605 C10H8+ 1 128.0621 -12.31
  129.0691 C10H9+ 1 129.0699 -6.33
  130.0759 C10H10+ 1 130.0777 -13.82
  131.0848 C10H11+ 1 131.0855 -5.33
  132.0926 C10H12+ 1 132.0934 -6.07
  133.0959 C9[13]CH12+ 1 133.0973 -9.95
  145.0999 C11H13+ 1 145.1012 -8.51
  146.1078 C11H14+ 1 146.109 -8.21
  147.1159 C11H15+ 1 147.1168 -6.46
  148.1193 C10[13]CH15+ 1 148.1207 -9.78
  159.1159 C12H15+ 1 159.1168 -6
  160.1192 C11[13]CH15+ 1 160.1207 -9.37
  161.1307 C12H17+ 1 161.1325 -10.74
  258.2206 C18H28N+ 1 258.2216 -4.03
  274.2536 C19H32N+ 1 274.2529 2.62
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  115.0536 23408 174
  116.0592 3540 26
  117.0693 66996 499
  118.0727 8608 64
  119.0847 45812 341
  120.088 4964 37
  128.0605 788 5
  129.0691 1528 11
  130.0759 1124 8
  131.0848 15384 114
  132.0926 133908 999
  133.0959 15696 117
  145.0999 4832 36
  146.1078 3976 29
  147.1159 86380 644
  148.1193 11608 86
  159.1159 4148 30
  160.1192 720 5
  161.1307 2452 18
  258.2206 732 5
  274.2536 916 6
//