ACCESSION: MSBNK-Eawag-EQ334907
RECORD_TITLE: Repaglinide; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00l6-2900000000-634377ac753487efc3bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0228 C4H3+ 1 51.0229 -2.87
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.82
53.9974 C2NO+ 1 53.9974 -0.37
54.0338 C3H4N+ 1 54.0338 -0.47
55.0543 C4H7+ 1 55.0542 0.61
56.0495 C3H6N+ 1 56.0495 -0.28
57.0699 C4H9+ 1 57.0699 0.41
63.0228 C5H3+ 1 63.0229 -1.69
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 0.74
67.0542 C5H7+ 1 67.0542 -0.25
67.9893 C3O2+ 1 67.9893 -0.01
68.0495 C4H6N+ 1 68.0495 -0.08
69.0699 C5H9+ 1 69.0699 0.19
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 0.6
82.0651 C5H8N+ 1 82.0651 0.17
84.0808 C5H10N+ 1 84.0808 0.05
86.0964 C5H12N+ 1 86.0964 -0.42
89.0386 C7H5+ 1 89.0386 0.04
90.0465 C7H6+ 1 90.0464 0.76
91.0543 C7H7+ 1 91.0542 0.48
92.0495 C6H6N+ 1 92.0495 0.16
92.0621 C7H8+ 1 92.0621 0.63
93.0574 C6H7N+ 1 93.0573 1.07
93.0699 C7H9+ 1 93.0699 0.57
94.0653 C6H8N+ 1 94.0651 1.32
95.0492 C6H7O+ 1 95.0491 0.51
96.0443 C5H6NO+ 1 96.0444 -0.63
102.0464 C8H6+ 1 102.0464 0.08
103.0543 C8H7+ 1 103.0542 0.42
104.0495 C7H6N+ 1 104.0495 0.23
104.0621 C8H8+ 1 104.0621 0.08
105.0335 C7H5O+ 1 105.0335 0.46
105.0448 C6H5N2+ 1 105.0447 0.43
105.0699 C8H9+ 1 105.0699 0.51
106.0652 C7H8N+ 1 106.0651 0.42
107.0494 C7H7O+ 1 107.0491 1.95
107.0729 C7H9N+ 1 107.073 -0.29
109.0649 C7H9O+ 1 109.0648 1
115.0543 C9H7+ 1 115.0542 0.38
116.0495 C8H6N+ 1 116.0495 0.38
116.062 C9H8+ 1 116.0621 -0.36
117.0573 C8H7N+ 1 117.0573 0.34
117.0698 C9H9+ 1 117.0699 -0.74
118.0651 C8H8N+ 1 118.0651 0.12
119.0604 C7H7N2+ 1 119.0604 0.3
119.0729 C8H9N+ 1 119.073 -0.26
120.0808 C8H10N+ 1 120.0808 0.62
123.0441 C7H7O2+ 1 123.0441 0.03
127.0541 C10H7+ 1 127.0542 -0.76
128.0495 C9H6N+ 1 128.0495 0.19
128.0621 C10H8+ 1 128.0621 0.53
129.0575 C9H7N+ 1 129.0573 1.54
129.0698 C10H9+ 1 129.0699 -0.28
130.0652 C9H8N+ 1 130.0651 0.57
131.073 C9H9N+ 1 131.073 0.53
132.0808 C9H10N+ 1 132.0808 0.26
141.07 C11H9+ 1 141.0699 0.87
142.0651 C10H8N+ 1 142.0651 -0.18
142.0775 C11H10+ 1 142.0777 -1.35
143.073 C10H9N+ 1 143.073 0.69
144.0808 C10H10N+ 1 144.0808 0.52
145.065 C10H9O+ 1 145.0648 1.65
145.0887 C10H11N+ 1 145.0886 0.96
146.0599 C9H8NO+ 1 146.06 -0.76
146.0965 C10H12N+ 1 146.0964 0.23
154.0651 C11H8N+ 1 154.0651 -0.36
155.0605 C10H7N2+ 1 155.0604 0.55
155.0728 C11H9N+ 1 155.073 -0.65
156.0808 C11H10N+ 1 156.0808 0.35
157.0887 C11H11N+ 1 157.0886 0.5
158.0965 C11H12N+ 1 158.0964 0.53
159.1043 C11H13N+ 1 159.1043 0.18
160.0758 C10H10NO+ 1 160.0757 0.81
160.1121 C11H14N+ 1 160.1121 0.21
168.0807 C12H10N+ 1 168.0808 -0.15
170.0965 C12H12N+ 1 170.0964 0.55
171.1044 C12H13N+ 1 171.1043 0.58
172.1121 C12H14N+ 1 172.1121 0.26
174.1277 C12H16N+ 1 174.1277 0.02
184.1122 C13H14N+ 1 184.1121 0.84
186.1278 C13H16N+ 1 186.1277 0.24
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
50.0151 1090444.1 5
51.0228 1233618.5 6
53.0022 2199500 11
53.0386 3665761 19
53.9974 438779.8 2
54.0338 273906.4 1
55.0543 5112945 26
56.0495 578397.5 3
57.0699 511355.8 2
63.0228 1108134.8 5
65.0386 21926902 115
66.0464 1505612 7
67.0417 551328.4 2
67.0542 2999662.5 15
67.9893 261331.9 1
68.0495 219574.5 1
69.0699 906598.7 4
77.0385 7888466.5 41
78.0464 1517923 7
79.0542 11608902 61
80.0494 760131.5 3
81.0335 483274.8 2
82.0651 750025.6 3
84.0808 443770.3 2
86.0964 950498.9 4
89.0386 5442422 28
90.0465 13884694 73
91.0543 120747280 635
92.0495 222940.3 1
92.0621 885607.9 4
93.0574 2670135.2 14
93.0699 788844.5 4
94.0653 1060332.1 5
95.0492 13877204 72
96.0443 547027.9 2
102.0464 699841 3
103.0543 15489191 81
104.0495 3971582.5 20
104.0621 1952011.5 10
105.0335 10399479 54
105.0448 7939289.5 41
105.0699 7903798.5 41
106.0652 27534110 144
107.0494 892498.5 4
107.0729 568802.6 2
109.0649 2161391.8 11
115.0543 16313041 85
116.0495 1919846 10
116.062 2132620 11
117.0573 95907544 504
117.0698 8847376 46
118.0651 62496912 328
119.0604 1139220 5
119.0729 1316003.1 6
120.0808 4878975 25
123.0441 748231.4 3
127.0541 851822.1 4
128.0495 3398417.8 17
128.0621 2952053.2 15
129.0575 997038.2 5
129.0698 2724720.2 14
130.0652 189938960 999
131.073 37289600 196
132.0808 16183125 85
141.07 925354.2 4
142.0651 1860729.1 9
142.0775 228089.5 1
143.073 24443562 128
144.0808 100994136 531
145.065 1157869.9 6
145.0887 3857703.8 20
146.0599 1950302.5 10
146.0965 6864609.5 36
154.0651 263343.3 1
155.0605 2497941.5 13
155.0728 196980.3 1
156.0808 4340996.5 22
157.0887 5208253 27
158.0965 39122736 205
159.1043 1321353 6
160.0758 196805.1 1
160.1121 911357.6 4
168.0807 464168.6 2
170.0965 4426976.5 23
171.1044 1394524 7
172.1121 34982992 183
174.1277 1286435.9 6
184.1122 1392340.9 7
186.1278 4425925.5 23
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