ACCESSION: MSBNK-Eawag-EQ328905
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 POSITIVE
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 13.7 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: splash10-01b9-9400000000-05e5ef5df3d0b69272ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.24
53.0388 C4H5+ 1 53.0386 3.46
53.9975 C2NO+ 1 53.9974 1.85
55.0543 C4H7+ 1 55.0542 2.06
57.0699 C4H9+ 1 57.0699 1.11
67.0543 C5H7+ 1 67.0542 0.5
67.9893 C3O2+ 1 67.9893 0.73
69.0699 C5H9+ 1 69.0699 0.05
77.0385 C6H5+ 1 77.0386 -1.25
79.0543 C6H7+ 1 79.0542 0.67
81.0699 C6H9+ 1 81.0699 0.66
83.0856 C6H11+ 1 83.0855 0.4
91.0542 C7H7+ 1 91.0542 0.04
93.0699 C7H9+ 1 93.0699 0.14
95.0491 C6H7O+ 1 95.0491 -0.75
103.0543 C8H7+ 1 103.0542 0.61
105.0448 C6H5N2+ 1 105.0447 1
107.0491 C7H7O+ 1 107.0491 -0.11
107.0856 C8H11+ 1 107.0855 0.68
118.0652 C8H8N+ 1 118.0651 0.38
119.073 C8H9N+ 1 119.073 0.33
120.0808 C8H10N+ 1 120.0808 0.29
131.0493 C9H7O+ 1 131.0491 0.83
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
53.0023 1917949.8 9
53.0388 666657.2 3
53.9975 250784 1
55.0543 2372568.2 12
57.0699 8059215 40
67.0543 4526372.5 22
67.9893 620066.8 3
69.0699 197302208 999
77.0385 245465.4 1
79.0543 2537348.5 12
81.0699 772082.4 3
83.0856 46842740 237
91.0542 2876952 14
93.0699 5541567 28
95.0491 1172601.5 5
103.0543 26129744 132
105.0448 300234.6 1
107.0491 2315560 11
107.0856 204267.7 1
118.0652 201032.4 1
119.073 511089.1 2
120.0808 112212888 568
131.0493 994417.8 5
//
