ACCESSION: MSBNK-Eawag-EQ328906
RECORD_TITLE: Nateglinide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-01b9-9500000000-8ae951e802da41dc6224
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.24
  53.0387 C4H5+ 1 53.0386 2.52
  53.9976 C2NO+ 1 53.9974 2.78
  55.0543 C4H7+ 1 55.0542 1.88
  57.07 C4H9+ 1 57.0699 1.46
  65.0384 C5H5+ 1 65.0386 -2.25
  67.0542 C5H7+ 1 67.0542 0.35
  67.9893 C3O2+ 1 67.9893 0.43
  69.0699 C5H9+ 1 69.0699 0.19
  77.0385 C6H5+ 1 77.0386 -0.73
  78.0086 C3N3+ 1 78.0087 -0.43
  79.0543 C6H7+ 1 79.0542 0.55
  80.0494 C5H6N+ 1 80.0495 -1.07
  81.0699 C6H9+ 1 81.0699 0.16
  83.0855 C6H11+ 1 83.0855 0.28
  91.0542 C7H7+ 1 91.0542 0.26
  93.0699 C7H9+ 1 93.0699 0.36
  95.0492 C6H7O+ 1 95.0491 0.51
  102.0465 C8H6+ 1 102.0464 1.16
  103.0543 C8H7+ 1 103.0542 0.61
  105.0447 C6H5N2+ 1 105.0447 -0.14
  107.0492 C7H7O+ 1 107.0491 0.55
  118.0651 C8H8N+ 1 118.0651 -0.47
  119.0732 C8H9N+ 1 119.073 1.84
  120.0808 C8H10N+ 1 120.0808 0.45
  131.049 C9H7O+ 1 131.0491 -1.38
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  53.0023 3082773.5 26
  53.0387 1363625.8 11
  53.9976 604738.1 5
  55.0543 9589014 83
  57.07 5689164.5 49
  65.0384 191933.5 1
  67.0542 3704192 32
  67.9893 1168295.9 10
  69.0699 114880992 999
  77.0385 1019166 8
  78.0086 178284.1 1
  79.0543 3829570.8 33
  80.0494 235863.2 2
  81.0699 623779.3 5
  83.0855 22091426 192
  91.0542 5018398.5 43
  93.0699 7281659 63
  95.0492 3251680.8 28
  102.0465 596175.8 5
  103.0543 41663736 362
  105.0447 1435738.4 12
  107.0492 1218867.4 10
  118.0651 753030.3 6
  119.0732 242727.4 2
  120.0808 62212316 540
  131.049 206307.9 1
//