ACCESSION: MSBNK-Eawag-EA256112
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0ktn-9800000000-c652847259e0851b428e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.38
  65.0386 C5H5+ 1 65.0386 0.82
  67.0542 C5H7+ 1 67.0542 0.35
  69.0699 C5H9+ 1 69.0699 0.19
  71.0491 C4H7O+ 1 71.0491 -0.02
  72.0442 C3H6NO+ 1 72.0444 -2.22
  77.0385 C6H5+ 1 77.0386 -0.6
  79.0543 C6H7+ 1 79.0542 0.42
  81.0699 C6H9+ 1 81.0699 -0.21
  83.0855 C6H11+ 1 83.0855 -0.68
  91.0542 C7H7+ 1 91.0542 0.15
  93.0699 C7H9+ 1 93.0699 0.25
  95.0856 C7H11+ 1 95.0855 0.45
  107.0858 C8H11+ 1 107.0855 2.18
  109.1012 C8H13+ 1 109.1012 0.12
  110.0964 C7H12N+ 1 110.0964 -0.42
  112.112 C7H14N+ 1 112.1121 -0.23
  117.0696 C9H9+ 1 117.0699 -2.19
  119.0855 C9H11+ 1 119.0855 0.2
  126.1277 C8H16N+ 1 126.1277 -0.13
  136.1121 C9H14N+ 1 136.1121 -0.12
  137.0961 C9H13O+ 1 137.0961 0.06
  154.1226 C9H16NO+ 1 154.1226 0.06
  155.1066 C9H15O2+ 1 155.1067 -0.49
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0178 267004.3 244
  65.0386 11900.1 10
  67.0542 466995.7 428
  69.0699 18786.7 17
  71.0491 7276.8 6
  72.0442 5908.9 5
  77.0385 18358 16
  79.0543 24988.2 22
  81.0699 63557.9 58
  83.0855 17838.5 16
  91.0542 386806.7 354
  93.0699 302228.6 277
  95.0856 1089796.2 999
  107.0858 10467 9
  109.1012 465605.5 426
  110.0964 96337.2 88
  112.112 39278 36
  117.0696 10877.4 9
  119.0855 530492.7 486
  126.1277 51017.1 46
  136.1121 125920.7 115
  137.0961 522443.7 478
  154.1226 722898.7 662
  155.1066 17602.5 16
//