ACCESSION: MSBNK-Eawag-EQ328904
RECORD_TITLE: Nateglinide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-01b9-9400000000-9a807ba353a9d85f21a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0024 C3HO+ 1 53.0022 3.19
  55.0543 C4H7+ 1 55.0542 1.88
  57.0699 C4H9+ 1 57.0699 1.28
  67.0542 C5H7+ 1 67.0542 0.2
  67.9893 C3O2+ 1 67.9893 0.58
  69.0699 C5H9+ 1 69.0699 -0.1
  79.0543 C6H7+ 1 79.0542 0.55
  81.07 C6H9+ 1 81.0699 0.9
  83.0855 C6H11+ 1 83.0855 0.28
  91.0542 C7H7+ 1 91.0542 0.04
  93.0698 C7H9+ 1 93.0699 -0.72
  95.0491 C6H7O+ 1 95.0491 -0.01
  103.0543 C8H7+ 1 103.0542 0.42
  107.0492 C7H7O+ 1 107.0491 0.55
  120.0808 C8H10N+ 1 120.0808 0.2
  125.1325 C9H17+ 1 125.1325 0.02
  131.0492 C9H7O+ 1 131.0491 0.52
  149.0598 C9H9O2+ 1 149.0597 0.63
  166.0863 C9H12NO2+ 1 166.0863 -0.03
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0024 317177.8 1
  55.0543 277813.3 1
  57.0699 10497714 40
  67.0542 4277674.5 16
  67.9893 767619.1 2
  69.0699 257365280 999
  79.0543 697141.8 2
  81.07 570254.3 2
  83.0855 70866192 275
  91.0542 818492.1 3
  93.0698 2669349.8 10
  95.0491 324097 1
  103.0543 10121695 39
  107.0492 2257190.8 8
  120.0808 151632256 588
  125.1325 2884367.5 11
  131.0492 3012270.2 11
  149.0598 595597.5 2
  166.0863 1488513.2 5
//