ACCESSION: MSBNK-Athens_Univ-AU167806
RECORD_TITLE: Gabapentin; LC-ESI-QTOF; MS2; CE: Ramp 17.0-25.5 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 1678

CH$NAME: Gabapentin
CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇NO₂
CH$EXACT_MASS: 171.1259288
CH$SMILES: NCC1(CC(O)=O)CCCCC1
CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
CH$LINK: CAS 360-70-3
CH$LINK: CHEBI 42797
CH$LINK: KEGG D00332
CH$LINK: PUBCHEM CID:3446
CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3328
CH$LINK: COMPTOX DTXSID0020074

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.0-25.5 eV
AC$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 3.713 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$FOCUSED_ION: BASE_PEAK 268.1546
MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332
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$SPLASH: splash10-0udr-1900000000-89656af4dd36741a1d25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0175 C3H3O+ 1 55.0178 -5.92
  67.0538 C5H7+ 1 67.0542 -6.14
  69.0699 C5H9+ 1 69.0699 0.4
  81.0702 C6H9+ 1 81.0699 4.07
  91.0539 C7H7+ 1 91.0542 -3.7
  93.0696 C7H9+ 1 93.0699 -3.33
  95.086 C7H11+ 1 95.0855 4.93
  109.101 C8H13+ 1 109.1012 -1.32
  119.0849 C9H11+ 1 119.0855 -5.09
  120.0883 C8[13]CH11+ 1 120.0894 -9.75
  126.127 C8H16N+ 1 126.1277 -5.49
  136.1116 C9H14N+ 1 136.1121 -3.53
  137.0956 C9H13O+ 1 137.0961 -3.47
  138.0985 C8[13]CH13O+ 1 138.1 -10.64
  154.1221 C9H16NO+ 1 154.1226 -3.47
  155.1053 C9H15O2+ 1 155.1067 -8.98
  155.1247 C8[13]CH16NO+ 1 155.1265 -12.14
  156.1284 C7[13]C2H16NO+ 1 156.1299 -9.45
  172.1326 C9H18NO2+ 1 172.1332 -3.62
  173.1358 C8[13]CH18NO2+ 1 173.1371 -7.78
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0175 16520 175
  67.0538 7148 75
  69.0699 784 8
  81.0702 504 5
  91.0539 1060 11
  93.0696 1584 16
  95.086 4144 43
  109.101 2200 23
  119.0849 11584 122
  120.0883 1176 12
  126.127 1404 14
  136.1116 4384 46
  137.0956 60652 643
  138.0985 5124 54
  154.1221 94100 999
  155.1053 3760 39
  155.1247 7964 84
  156.1284 644 6
  172.1326 32960 349
  173.1358 2616 27
//