ACCESSION: MSBNK-Eawag-EA256113
RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-00ke-9200000000-77e258cf26b045a7e46e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.34
  55.0543 C4H7+ 1 55.0542 0.79
  65.0386 C5H5+ 1 65.0386 0.36
  67.0543 C5H7+ 1 67.0542 1.09
  69.0699 C5H9+ 1 69.0699 0.34
  71.0492 C4H7O+ 1 71.0491 1.11
  77.0386 C6H5+ 1 77.0386 0.82
  79.0543 C6H7+ 1 79.0542 0.93
  80.0496 C5H6N+ 1 80.0495 1.3
  81.0699 C6H9+ 1 81.0699 0.29
  83.0492 C5H7O+ 1 83.0491 0.59
  83.0856 C6H11+ 1 83.0855 0.4
  91.0543 C7H7+ 1 91.0542 0.81
  93.0699 C7H9+ 1 93.0699 0.57
  95.0856 C7H11+ 1 95.0855 1.09
  107.0855 C8H11+ 1 107.0855 0.03
  109.1012 C8H13+ 1 109.1012 0.49
  110.0965 C7H12N+ 1 110.0964 0.49
  112.1122 C7H14N+ 1 112.1121 1.11
  117.0699 C9H9+ 1 117.0699 0.11
  119.0856 C9H11+ 1 119.0855 0.53
  126.1279 C8H16N+ 1 126.1277 1.14
  136.1121 C9H14N+ 1 136.1121 0.32
  137.0962 C9H13O+ 1 137.0961 0.5
  154.1227 C9H16NO+ 1 154.1226 0.13
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.0179 189344.4 169
  55.0543 10993.7 9
  65.0386 18347.3 16
  67.0543 555364.1 498
  69.0699 22547.4 20
  71.0492 8984 8
  77.0386 24351.8 21
  79.0543 21874.8 19
  80.0496 11653.8 10
  81.0699 77531.3 69
  83.0492 10223.5 9
  83.0856 7870.8 7
  91.0543 405454.7 363
  93.0699 285548.7 256
  95.0856 1113888.5 999
  107.0855 12680.6 11
  109.1012 250132.8 224
  110.0965 61388.3 55
  112.1122 12293.9 11
  117.0699 16019.9 14
  119.0856 228395 204
  126.1279 16483.3 14
  136.1121 66048.1 59
  137.0962 130582.1 117
  154.1227 116171.7 104
//