ACCESSION: MSBNK-Eawag-EA256106
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0ktn-9800000000-20c4131179b228ab3440
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.57
  65.0386 C5H5+ 1 65.0386 -0.41
  67.0542 C5H7+ 1 67.0542 0.2
  69.0698 C5H9+ 1 69.0699 -1.69
  77.0384 C6H5+ 1 77.0386 -1.77
  79.0542 C6H7+ 1 79.0542 -0.84
  81.0698 C6H9+ 1 81.0699 -0.95
  83.0495 C5H7O+ 1 83.0491 4.2
  91.0542 C7H7+ 1 91.0542 -0.4
  93.0699 C7H9+ 1 93.0699 -0.29
  95.0855 C7H11+ 1 95.0855 0.03
  109.1012 C8H13+ 1 109.1012 -0.25
  110.0964 C7H12N+ 1 110.0964 -0.23
  112.1122 C7H14N+ 1 112.1121 1.11
  117.0697 C9H9+ 1 117.0699 -1.17
  119.0855 C9H11+ 1 119.0855 -0.06
  126.1277 C8H16N+ 1 126.1277 -0.05
  136.1121 C9H14N+ 1 136.1121 -0.04
  137.096 C9H13O+ 1 137.0961 -0.45
  154.1228 C9H16NO+ 1 154.1226 1.03
  172.1327 C9H18NO2+ 1 172.1332 -3.17
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.0178 382569.7 253
  65.0386 20710.7 13
  67.0542 691051 458
  69.0698 22294.2 14
  77.0384 23171.6 15
  79.0542 21134.1 14
  81.0698 106777.9 70
  83.0495 19136.7 12
  91.0542 573707.5 380
  93.0699 442024.9 293
  95.0855 1506212.5 999
  109.1012 617425.7 409
  110.0964 126824.7 84
  112.1122 64028.7 42
  117.0697 19434 12
  119.0855 779957.9 517
  126.1277 76155.4 50
  136.1121 176534.4 117
  137.096 723175.8 479
  154.1228 978589 649
  172.1327 22213 14
//