ACCESSION: MSBNK-Eawag-EQ328955
RECORD_TITLE: Nateglinide; LC-ESI-QFT; MS2; CE: 75; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 13.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 316.1918
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1918
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$SPLASH: splash10-006y-9800000000-9ae37acdd6880d2b5b15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0091 C2H2NO2- 1 72.0091 -0.03
  91.0553 C7H7- 1 91.0553 -0.04
  103.0553 C8H7- 1 103.0553 -0.72
  116.0505 C8H6N- 1 116.0506 -0.45
  118.0663 C8H8N- 1 118.0662 0.57
  119.0502 C8H7O- 1 119.0502 -0.32
  147.0451 C9H7O2- 1 147.0452 -0.36
  148.1131 C10H14N- 1 148.1132 -0.36
  164.0717 C9H10NO2- 1 164.0717 -0.26
  166.1235 C10H16NO- 1 166.1237 -1.49
  168.1392 C10H18NO- 1 168.1394 -1.12
  194.1553 C12H20NO- 1 194.155 1.5
  270.1872 C18H24NO- 1 270.1863 3.34
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  72.0091 2912727.8 563
  91.0553 5167337 999
  103.0553 742831.9 143
  116.0505 104977.3 20
  118.0663 681684.2 131
  119.0502 71625.9 13
  147.0451 3183415.5 615
  148.1131 239566.1 46
  164.0717 692488.7 133
  166.1235 248241.7 47
  168.1392 1395391.4 269
  194.1553 91713.4 17
  270.1872 244344.1 47
//