ACCESSION: MSBNK-Athens_Univ-AU222908
RECORD_TITLE: Normianserin; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2229

CH$NAME: Normianserin
CH$NAME: Desmethylmianserin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₈N₂
CH$EXACT_MASS: 250.1469986
CH$SMILES: c1ccc2c(c1)Cc3ccccc3N4C2CNCC4
CH$IUPAC: InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2
CH$LINK: CAS 71936-92-0
CH$LINK: PUBCHEM CID:115194
CH$LINK: INCHIKEY ZBILSSSEXRZGKS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 103070
CH$LINK: COMPTOX DTXSID20891477

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.332 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 251.1563
MS$FOCUSED_ION: PRECURSOR_M/Z 251.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0udi-0190000000-eccbd72071507563870b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0655 C8H8N+ 1 118.0651 2.75
  120.0812 C8H10N+ 1 120.0808 3.7
  130.0654 C9H8N+ 1 130.0651 2.21
  132.0811 C9H10N+ 1 132.0808 2.59
  133.0844 C8[13]CH10N+ 1 133.0847 -1.95
  134.0967 C9H12N+ 1 134.0964 2.06
  144.0809 C10H10N+ 1 144.0808 1.19
  147.0921 C9H11N2+ 1 147.0917 3.22
  158.0966 C11H12N+ 1 158.0964 1.3
  179.0858 C14H11+ 1 179.0855 1.26
  196.1125 C14H14N+ 1 196.1121 2.36
  206.097 C15H12N+ 1 206.0964 2.59
  208.113 C15H14N+ 1 208.1121 4.61
  209.1163 C14[13]CH14N+ 1 209.116 1.63
  222.1286 C16H16N+ 1 222.1277 4.07
  234.1288 C17H16N+ 1 234.1277 4.62
  235.1316 C16[13]CH16N+ 1 235.1316 -0.19
  249.1397 C17H17N2+ 1 249.1386 4.16
  250.1428 C16[13]CH17N2+ 1 250.1425 1.25
  251.156 C17H19N2+ 1 251.1543 6.7
  252.1588 C16[13]CH19N2+ 1 252.1582 2.44
  253.1616 C15[13]C2H19N2+ 1 253.1615 0.39
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  118.0655 101856 41
  120.0812 99220 39
  130.0654 16532 6
  132.0811 190864 76
  133.0844 16464 6
  134.0967 35164 14
  144.0809 40440 16
  147.0921 105216 42
  158.0966 56872 22
  179.0858 21540 8
  196.1125 22968 9
  206.097 13272 5
  208.113 1129324 454
  209.1163 151968 61
  222.1286 23440 9
  234.1288 111480 44
  235.1316 18692 7
  249.1397 71212 28
  250.1428 13156 5
  251.156 2480168 999
  252.1588 433476 174
  253.1616 24316 9
//