ACCESSION: MSBNK-Eawag-EQ328954
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 NEGATIVE
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 13.6 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$SPLASH: splash10-00kg-6900000000-75cf7590825f0daed817
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0091 C2H2NO2- 1 72.0091 -0.03
  91.0553 C7H7- 1 91.0553 0.18
  103.0553 C8H7- 1 103.0553 0.06
  118.0664 C8H8N- 1 118.0662 1.67
  119.0502 C8H7O- 1 119.0502 -0.32
  131.0501 C9H7O- 1 131.0502 -1.21
  135.0449 C8H7O2- 1 135.0452 -1.95
  146.0611 C9H8NO- 1 146.0611 -0.39
  147.0451 C9H7O2- 1 147.0452 -0.16
  148.1131 C10H14N- 1 148.1132 -0.56
  150.1287 C10H16N- 1 150.1288 -0.62
  164.0717 C9H10NO2- 1 164.0717 0.05
  166.1235 C10H16NO- 1 166.1237 -1.13
  167.1441 C11H19O- 1 167.1441 -0.29
  168.1393 C10H18NO- 1 168.1394 -0.52
  169.1232 C10H17O2- 1 169.1234 -1.03
  180.1395 C11H18NO- 1 180.1394 0.62
  194.1553 C12H20NO- 1 194.155 1.14
  243.1758 C17H23O- 1 243.1754 1.48
  270.1863 C18H24NO- 1 270.1863 -0.03
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  72.0091 3513668.2 188
  91.0553 18642814 999
  103.0553 2013339.6 107
  118.0664 753126.8 40
  119.0502 110957.4 5
  131.0501 211294.9 11
  135.0449 85657.4 4
  146.0611 80057.5 4
  147.0451 11139555 596
  148.1131 308760.7 16
  150.1287 71386 3
  164.0717 5757979.5 308
  166.1235 882407.4 47
  167.1441 131501.3 7
  168.1393 10461951 560
  169.1232 105625.9 5
  180.1395 134378.1 7
  194.1553 414250 22
  243.1758 225643.7 12
  270.1863 853176.8 45
//