ACCESSION: MSBNK-Eawag-EA256110
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2561

CH$NAME: Gabapentin
CH$NAME: 1-(Aminomethyl)cyclohexaneacetic acid
CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇NO₂
CH$EXACT_MASS: 171.1259
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$LINK: CAS 60142-96-3
CH$LINK: HMDB HMDB05015
CH$LINK: KEGG D00332
CH$LINK: PUBCHEM CID:3446
CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3328
CH$LINK: COMPTOX DTXSID0020074

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 172.1336
MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0uk9-0900000000-d3a4c5658e343cf3cf8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.02
  67.0542 C5H7+ 1 67.0542 0.35
  81.0699 C6H9+ 1 81.0699 -0.33
  91.0542 C7H7+ 1 91.0542 0.26
  93.0699 C7H9+ 1 93.0699 0.36
  95.0856 C7H11+ 1 95.0855 0.35
  109.1012 C8H13+ 1 109.1012 0.3
  110.0965 C7H12N+ 1 110.0964 1.04
  112.112 C7H14N+ 1 112.1121 -0.86
  119.0856 C9H11+ 1 119.0855 0.45
  126.1278 C8H16N+ 1 126.1277 0.75
  136.112 C9H14N+ 1 136.1121 -0.92
  137.0962 C9H13O+ 1 137.0961 0.65
  154.1228 C9H16NO+ 1 154.1226 0.9
  155.1067 C9H15O2+ 1 155.1067 0.09
  172.1333 C9H18NO2+ 1 172.1332 0.78
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  55.0178 150723.6 32
  67.0542 126049.2 27
  81.0699 11823.5 2
  91.0542 137269.7 29
  93.0699 107183.2 23
  95.0856 325095.5 70
  109.1012 199775.2 43
  110.0965 24364.9 5
  112.112 10046 2
  119.0856 531880.5 114
  126.1278 21953.2 4
  136.112 36349 7
  137.0962 1110843.7 239
  154.1228 4630195 999
  155.1067 163141.7 35
  172.1333 2355062.9 508
//