ACCESSION: MSBNK-Athens_Univ-AU222909
RECORD_TITLE: Normianserin; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.295 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$FOCUSED_ION: BASE_PEAK 251.1564
MS$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$SPLASH: splash10-0a4i-0690000000-f53367d0b2f462095bae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0547 C9H7+ 1 115.0542 3.88
  117.0574 C8H7N+ 1 117.0573 0.59
  117.07 C9H9+ 1 117.0699 1.11
  118.0654 C8H8N+ 1 118.0651 2.55
  119.0699 C7[13]CH8N+ 1 119.069 7.43
  120.0811 C8H10N+ 1 120.0808 2.74
  121.0844 C7[13]CH10N+ 1 121.0847 -2.55
  128.0621 C10H8+ 1 128.0621 0.51
  129.07 C10H9+ 1 129.0699 0.83
  130.0654 C9H8N+ 1 130.0651 1.83
  131.0713 C9H9N+ 1 131.073 -12.33
  132.081 C9H10N+ 1 132.0808 2.07
  133.0842 C8[13]CH10N+ 1 133.0847 -3.49
  134.0964 C9H12N+ 1 134.0964 -0.39
  143.073 C10H9N+ 1 143.073 0.31
  144.0807 C10H10N+ 1 144.0808 -0.23
  145.0872 C10H11N+ 1 145.0886 -9.63
  146.0962 C10H12N+ 1 146.0964 -1.3
  147.092 C9H11N2+ 1 147.0917 2.04
  148.0951 C8[13]CH11N2+ 1 148.0956 -3.44
  158.0966 C11H12N+ 1 158.0964 1.11
  159.0977 C10[13]CH12N+ 1 159.1003 -16.76
  160.0993 C10H12N2+ 1 160.0995 -1.29
  178.0777 C14H10+ 1 178.0777 0.06
  179.0854 C14H11+ 1 179.0855 -0.54
  181.1017 C14H13+ 1 181.1012 2.73
  193.0891 C14H11N+ 1 193.0886 2.67
  194.0954 C14H12N+ 1 194.0964 -5.17
  196.1123 C14H14N+ 1 196.1121 1.16
  204.0812 C15H10N+ 1 204.0808 2.09
  205.0883 C15H11N+ 1 205.0886 -1.33
  206.0968 C15H12N+ 1 206.0964 1.89
  207.1037 C15H13N+ 1 207.1043 -2.69
  208.1129 C15H14N+ 1 208.1121 3.9
  209.116 C15H15N+ 1 209.1199 -18.54
  210.1193 C14[13]CH15N+ 1 210.1238 -21.34
  218.0969 C16H12N+ 1 218.0964 1.96
  219.1041 C16H13N+ 1 219.1043 -0.54
  220.1118 C16H14N+ 1 220.1121 -1.34
  222.1281 C16H16N+ 1 222.1277 1.72
  223.1256 C15H15N2+ 1 223.123 11.8
  232.1126 C17H14N+ 1 232.1121 2.11
  234.1284 C17H16N+ 1 234.1277 2.71
  235.1315 C16[13]CH16N+ 1 235.1316 -0.69
  249.1397 C17H17N2+ 1 249.1386 4.48
  250.1423 C16[13]CH17N2+ 1 250.1425 -1.08
  251.1553 C17H19N2+ 1 251.1543 4.14
  252.1582 C16[13]CH19N2+ 1 252.1582 0.06
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  115.0547 40784 21
  117.0574 31820 16
  117.07 23596 12
  118.0654 245512 130
  119.0699 20084 10
  120.0811 285032 150
  121.0844 19300 10
  128.0621 9736 5
  129.07 43016 22
  130.0654 104168 55
  131.0713 17284 9
  132.081 370628 196
  133.0842 29496 15
  134.0964 21376 11
  143.073 24124 12
  144.0807 75016 39
  145.0872 16828 8
  146.0962 37496 19
  147.092 235932 124
  148.0951 17768 9
  158.0966 85128 45
  159.0977 10472 5
  160.0993 18004 9
  178.0777 21320 11
  179.0854 50240 26
  181.1017 16620 8
  193.0891 144164 76
  194.0954 59148 31
  196.1123 41776 22
  204.0812 20920 11
  205.0883 21424 11
  206.0968 40464 21
  207.1037 26796 14
  208.1129 1886004 999
  209.116 210264 111
  210.1193 13756 7
  218.0969 25288 13
  219.1041 35140 18
  220.1118 29064 15
  222.1281 52216 27
  223.1256 14372 7
  232.1126 10948 5
  234.1284 86188 45
  235.1315 14424 7
  249.1397 82548 43
  250.1423 14108 7
  251.1553 320604 169
  252.1582 50652 26
//