ACCESSION: MSBNK-Eawag-EQ328903
RECORD_TITLE: Nateglinide; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3289

CH$NAME: Nateglinide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₇NO₃
CH$EXACT_MASS: 317.19909
CH$SMILES: CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)O)CC2=CC=CC=C2)C
CH$IUPAC: InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1
CH$LINK: CAS 105816-04-4
CH$LINK: KEGG D01111
CH$LINK: PUBCHEM CID:5311309
CH$LINK: INCHIKEY OELFLUMRDSZNSF-BRWVUGGUSA-N
CH$LINK: CHEMSPIDER 10482084
CH$LINK: COMPTOX DTXSID9040687

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 35000
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 13.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 318.2065
MS$FOCUSED_ION: PRECURSOR_M/Z 318.2064
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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 1.9.6

PK$SPLASH: splash10-01b9-9600000000-3422b818749cdac92bc1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 1.11
  67.0542 C5H7+ 1 67.0542 0.2
  69.0699 C5H9+ 1 69.0699 -0.1
  83.0855 C6H11+ 1 83.0855 0.16
  91.0541 C7H7+ 1 91.0542 -1.83
  93.0699 C7H9+ 1 93.0699 0.57
  103.0543 C8H7+ 1 103.0542 0.71
  107.0493 C7H7O+ 1 107.0491 1.48
  120.0808 C8H10N+ 1 120.0808 0.2
  125.1325 C9H17+ 1 125.1325 0.18
  131.0492 C9H7O+ 1 131.0491 0.6
  149.0598 C9H9O2+ 1 149.0597 0.63
  166.0863 C9H12NO2+ 1 166.0863 0.39
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0699 15654276 55
  67.0542 6610456.5 23
  69.0699 279736448 999
  83.0855 85885904 306
  91.0541 632937.3 2
  93.0699 1032767.4 3
  103.0543 3278476 11
  107.0493 1153372.2 4
  120.0808 196890336 703
  125.1325 33984696 121
  131.0492 4557508 16
  149.0598 3707139 13
  166.0863 22501654 80
//