ACCESSION: MSBNK-Eawag-EA256107
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00ke-9300000000-dd9d44ed4f16961ed075
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.02
  55.0541 C4H7+ 1 55.0542 -2.12
  65.0387 C5H5+ 1 65.0386 1.59
  67.0543 C5H7+ 1 67.0542 0.94
  69.0701 C5H9+ 1 69.0699 2.8
  72.0445 C3H6NO+ 1 72.0444 0.97
  77.0387 C6H5+ 1 77.0386 2.12
  79.0542 C6H7+ 1 79.0542 -0.21
  80.0498 C5H6N+ 1 80.0495 3.43
  81.0699 C6H9+ 1 81.0699 0.66
  83.0491 C5H7O+ 1 83.0491 -0.38
  83.0854 C6H11+ 1 83.0855 -1.89
  91.0542 C7H7+ 1 91.0542 0.26
  93.0699 C7H9+ 1 93.0699 0.47
  95.0856 C7H11+ 1 95.0855 0.77
  107.0851 C8H11+ 1 107.0855 -3.61
  109.1012 C8H13+ 1 109.1012 0.3
  110.0965 C7H12N+ 1 110.0964 0.67
  112.112 C7H14N+ 1 112.1121 -0.59
  117.0702 C9H9+ 1 117.0699 2.42
  119.0856 C9H11+ 1 119.0855 0.28
  126.128 C8H16N+ 1 126.1277 2.49
  136.1121 C9H14N+ 1 136.1121 0.32
  137.0961 C9H13O+ 1 137.0961 0.43
  154.1223 C9H16NO+ 1 154.1226 -2.34
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0178 326486.3 201
  55.0541 30953 19
  65.0387 32901.2 20
  67.0543 847636.2 522
  69.0701 41303.1 25
  72.0445 12040.8 7
  77.0387 37693.2 23
  79.0542 40709.1 25
  80.0498 24231.4 14
  81.0699 149065.7 91
  83.0491 14059.6 8
  83.0854 20403.2 12
  91.0542 592957.5 365
  93.0699 457126.3 281
  95.0856 1621582.3 999
  107.0851 23891.3 14
  109.1012 403684.5 248
  110.0965 107617.6 66
  112.112 32764.2 20
  117.0702 23992.3 14
  119.0856 329064.9 202
  126.128 33524 20
  136.1121 102166.7 62
  137.0961 189721.4 116
  154.1223 197993.1 121
//