ACCESSION: MSBNK-Eawag-EQ334909
RECORD_TITLE: Repaglinide; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3349
CH$NAME: Repaglinide
CH$NAME: 2-ethoxy-4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H36N2O4
CH$EXACT_MASS: 452.26751
CH$SMILES: CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O
CH$IUPAC: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)
CH$LINK: PUBCHEM
CID:4547
CH$LINK: INCHIKEY
FAEKWTJYAYMJKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4388
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 9.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 453.2744
MS$FOCUSED_ION: PRECURSOR_M/Z 453.2748
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-015l-9700000000-0a700c64b551e5fb8640
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
52.0181 C3H2N+ 1 52.0182 -0.49
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.93
54.0339 C3H4N+ 1 54.0338 0.45
55.0179 C3H3O+ 1 55.0178 1.07
55.0543 C4H7+ 1 55.0542 0.61
56.0495 C3H6N+ 1 56.0495 0.26
62.0151 C5H2+ 1 62.0151 -0.02
63.0229 C5H3+ 1 63.0229 0.21
64.0308 C5H4+ 1 64.0308 0.13
65.0386 C5H5+ 1 65.0386 0.36
66.0464 C5H6+ 1 66.0464 0.43
67.0417 C4H5N+ 1 67.0417 0.89
67.0543 C5H7+ 1 67.0542 0.8
67.9894 C3O2+ 1 67.9893 1.61
68.0257 C4H4O+ 1 68.0257 0.2
68.997 C3HO2+ 1 68.9971 -1.24
75.0229 C6H3+ 1 75.0229 -0.49
76.0307 C6H4+ 1 76.0308 -0.68
77.0385 C6H5+ 1 77.0386 -0.47
78.0338 C5H4N+ 1 78.0338 0.19
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.44
81.0335 C5H5O+ 1 81.0335 0.6
82.0651 C5H8N+ 1 82.0651 -0.31
89.0386 C7H5+ 1 89.0386 0.38
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 0.48
92.0495 C6H6N+ 1 92.0495 0.05
93.0574 C6H7N+ 1 93.0573 0.96
94.0413 C6H6O+ 1 94.0413 0.36
95.0492 C6H7O+ 1 95.0491 0.41
96.0444 C5H6NO+ 1 96.0444 0.1
101.0386 C8H5+ 1 101.0386 -0.26
102.0464 C8H6+ 1 102.0464 0.38
103.0543 C8H7+ 1 103.0542 0.32
104.0495 C7H6N+ 1 104.0495 0.33
104.062 C8H8+ 1 104.0621 -0.11
105.0448 C6H5N2+ 1 105.0447 0.53
106.0652 C7H8N+ 1 106.0651 0.42
109.0648 C7H9O+ 1 109.0648 0.45
115.0543 C9H7+ 1 115.0542 0.64
116.0496 C8H6N+ 1 116.0495 0.73
116.0621 C9H8+ 1 116.0621 0.42
117.0573 C8H7N+ 1 117.0573 0.34
117.0698 C9H9+ 1 117.0699 -0.4
118.0651 C8H8N+ 1 118.0651 -0.05
119.0492 C8H7O+ 1 119.0491 0.83
119.0729 C8H9N+ 1 119.073 -0.17
120.0809 C8H10N+ 1 120.0808 1.37
121.0285 C7H5O2+ 1 121.0284 0.45
122.0363 C7H6O2+ 1 122.0362 0.89
126.0464 C10H6+ 1 126.0464 0.3
127.0543 C10H7+ 1 127.0542 0.97
128.0495 C9H6N+ 1 128.0495 0.35
128.0621 C10H8+ 1 128.0621 0.14
129.0448 C8H5N2+ 1 129.0447 0.27
129.0573 C9H7N+ 1 129.0573 -0.24
129.0699 C10H9+ 1 129.0699 -0.05
130.0652 C9H8N+ 1 130.0651 0.73
131.073 C9H9N+ 1 131.073 0.15
132.0809 C9H10N+ 1 132.0808 1.09
134.0601 C8H8NO+ 1 134.06 0.52
140.0494 C10H6N+ 1 140.0495 -0.68
141.0699 C11H9+ 1 141.0699 0.31
142.0652 C10H8N+ 1 142.0651 0.66
143.073 C10H9N+ 1 143.073 0.69
144.0808 C10H10N+ 1 144.0808 0.52
145.065 C10H9O+ 1 145.0648 1.51
146.0601 C9H8NO+ 1 146.06 0.55
152.0622 C12H8+ 1 152.0621 0.65
154.0652 C11H8N+ 1 154.0651 0.42
155.0605 C10H7N2+ 1 155.0604 0.74
155.0731 C11H9N+ 1 155.073 1.16
156.0809 C11H10N+ 1 156.0808 0.67
157.0884 C11H11N+ 1 157.0886 -0.96
158.0965 C11H12N+ 1 158.0964 0.22
160.0758 C10H10NO+ 1 160.0757 0.62
161.0476 C9H7NO2+ 1 161.0471 2.67
167.0728 C12H9N+ 1 167.073 -0.9
168.0808 C12H10N+ 1 168.0808 0.32
170.0965 C12H12N+ 1 170.0964 0.2
172.112 C12H14N+ 1 172.1121 -0.21
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
50.0151 8787288 98
51.023 6294362 70
52.0181 179570.6 2
53.0022 3273142 36
53.0386 14424562 162
53.9975 947111.9 10
54.0339 230235.1 2
55.0179 829375.4 9
55.0543 1039823.4 11
56.0495 269384.3 3
62.0151 2128965 23
63.0229 11936746 134
64.0308 3516485 39
65.0386 68591088 771
66.0464 4194909.5 47
67.0417 1000826.1 11
67.0543 633394.6 7
67.9894 184642.3 2
68.0257 219125.7 2
68.997 210062.3 2
75.0229 2623746.2 29
76.0307 830036.6 9
77.0385 19566314 219
78.0338 842452.9 9
78.0464 3791287 42
79.0542 5511478.5 61
80.0494 760834.9 8
81.0335 2155589.5 24
82.0651 241871.2 2
89.0386 79604224 894
90.0465 41953228 471
91.0543 88869120 999
92.0495 435043.7 4
93.0574 1625154.5 18
94.0413 1187703.5 13
95.0492 54808716 616
96.0444 693983.1 7
101.0386 540553.4 6
102.0464 8504883 95
103.0543 41335232 464
104.0495 2437673.5 27
104.062 639175.9 7
105.0448 30184526 339
106.0652 3695787 41
109.0648 159346.6 1
115.0543 41931704 471
116.0496 4240191 47
116.0621 4798262 53
117.0573 38603148 433
117.0698 3874787.8 43
118.0651 6070561 68
119.0492 863797 9
119.0729 122899.7 1
120.0809 114616.1 1
121.0285 146944.6 1
122.0363 161027.8 1
126.0464 806837.8 9
127.0543 1678870.9 18
128.0495 10370019 116
128.0621 5279228 59
129.0448 2959076.2 33
129.0573 3665271.2 41
129.0699 1582668.2 17
130.0652 81313104 914
131.073 2203081 24
132.0809 270204.6 3
134.0601 280385.3 3
140.0494 680721.4 7
141.0699 279640.3 3
142.0652 6838728 76
143.073 15849867 178
144.0808 11178058 125
145.065 1161249.4 13
146.0601 3609200 40
152.0622 153475.1 1
154.0652 1606292.9 18
155.0605 2412056.8 27
155.0731 535727.8 6
156.0809 3656077.2 41
157.0884 1008465.8 11
158.0965 1541722.5 17
160.0758 166947.8 1
161.0476 105441.2 1
167.0728 557210 6
168.0808 604896.8 6
170.0965 1171363.6 13
172.112 182911.4 2
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