ACCESSION: MSBNK-Eawag-EQ330804
RECORD_TITLE: Etodolac; 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 3308
CH$NAME: Etodolac
CH$NAME: 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H21NO3
CH$EXACT_MASS: 287.15214
CH$SMILES: CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O
CH$IUPAC: InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
CH$LINK: CAS
41340-25-4
CH$LINK: KEGG
D00315
CH$LINK: PUBCHEM
CID:3308
CH$LINK: INCHIKEY
NNYBQONXHNTVIJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3192
CH$LINK: COMPTOX
DTXSID9020615
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 12.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 288.1594
MS$FOCUSED_ION: PRECURSOR_M/Z 288.1594
MS$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$SPLASH: splash10-006x-0900000000-5bb09419198c9ca084c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.21
83.0492 C5H7O+ 1 83.0491 0.71
90.0464 C7H6+ 1 90.0464 -0.35
91.054 C7H7+ 1 91.0542 -2.05
115.0539 C9H7+ 1 115.0542 -3.19
116.0491 C8H6N+ 1 116.0495 -2.98
116.0621 C9H8+ 1 116.0621 0.07
117.0573 C8H7N+ 1 117.0573 -0.26
117.0698 C9H9+ 1 117.0699 -0.48
118.0651 C8H8N+ 1 118.0651 0.12
128.062 C10H8+ 1 128.0621 -0.4
129.0697 C10H9+ 1 129.0699 -1.68
130.0651 C9H8N+ 1 130.0651 -0.12
131.073 C9H9N+ 1 131.073 0.6
142.0653 C10H8N+ 1 142.0651 0.95
143.073 C10H9N+ 1 143.073 0.62
144.0808 C10H10N+ 1 144.0808 -0.11
145.0647 C10H9O+ 1 145.0648 -0.97
145.0886 C10H11N+ 1 145.0886 -0.07
145.101 C11H13+ 1 145.1012 -1.36
146.0602 C9H8NO+ 1 146.06 1.23
146.0963 C10H12N+ 1 146.0964 -0.93
153.0698 C12H9+ 1 153.0699 -0.63
154.0649 C11H8N+ 1 154.0651 -1.59
155.0604 C10H7N2+ 1 155.0604 0.1
155.073 C11H9N+ 1 155.073 0.06
155.0855 C12H11+ 1 155.0855 -0.24
156.0808 C11H10N+ 1 156.0808 0.09
157.0886 C11H11N+ 1 157.0886 0.12
158.0965 C11H12N+ 1 158.0964 0.34
160.0755 C10H10NO+ 1 160.0757 -0.88
167.073 C12H9N+ 1 167.073 0.3
168.0808 C12H10N+ 1 168.0808 0.38
169.0884 C12H11N+ 1 169.0886 -0.95
170.0965 C12H12N+ 1 170.0964 0.67
171.1044 C12H13N+ 1 171.1043 0.87
172.112 C12H14N+ 1 172.1121 -0.27
173.1153 C7H15N3O2+ 1 173.1159 -3.17
179.0855 C14H11+ 1 179.0855 -0.37
180.0808 C13H10N+ 1 180.0808 -0.09
181.0886 C13H11N+ 1 181.0886 -0.23
182.0965 C13H12N+ 1 182.0964 0.46
183.0678 C12H9NO+ 1 183.0679 -0.08
183.1043 C13H13N+ 1 183.1043 0
184.112 C13H14N+ 1 184.1121 -0.19
185.1201 C13H15N+ 1 185.1199 1.13
186.1276 C13H16N+ 1 186.1277 -0.73
193.0886 C14H11N+ 1 193.0886 0.2
194.0965 C14H12N+ 1 194.0964 0.33
195.1043 C14H13N+ 1 195.1043 0.05
196.1121 C14H14N+ 1 196.1121 -0.03
197.1199 C14H15N+ 1 197.1199 -0.26
198.0912 C13H12NO+ 1 198.0913 -0.61
198.1279 C14H16N+ 1 198.1277 0.83
200.1434 C14H18N+ 1 200.1434 0.22
208.0759 C14H10NO+ 1 208.0757 0.82
208.1122 C15H14N+ 1 208.1121 0.79
209.12 C15H15N+ 1 209.1199 0.28
210.1278 C15H16N+ 1 210.1277 0.21
211.0993 C14H13NO+ 1 211.0992 0.68
211.136 C15H17N+ 1 211.1356 1.89
215.1261 C9H17N3O3+ 1 215.1264 -1.78
222.0914 C15H12NO+ 1 222.0913 0.18
222.1278 C16H16N+ 1 222.1277 0.29
223.0993 C15H13NO+ 1 223.0992 0.6
224.107 C15H14NO+ 1 224.107 0.27
224.1433 C16H18N+ 1 224.1434 -0.16
226.0863 C14H12NO2+ 1 226.0863 -0.02
226.1227 C15H16NO+ 1 226.1226 0.31
226.1589 C16H20N+ 1 226.159 -0.78
228.1384 C15H18NO+ 1 228.1383 0.39
229.1415 C10H19N3O3+ 1 229.1421 -2.37
236.1065 C16H14NO+ 1 236.107 -2.04
237.1144 C16H15NO+ 1 237.1148 -1.88
238.1227 C16H16NO+ 1 238.1226 0.21
239.1304 C16H17NO+ 1 239.1305 -0.11
241.1092 C15H15NO2+ 1 241.1097 -2.07
252.1383 C17H18NO+ 1 252.1383 -0.08
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
79.0542 619627.6 2
83.0492 341130.5 1
90.0464 231694 1
91.054 289145.8 1
115.0539 2032401 9
116.0491 244806.7 1
116.0621 1278133.9 5
117.0573 2149752.5 9
117.0698 10302797 46
118.0651 888577.3 4
128.062 720466.8 3
129.0697 740003.6 3
130.0651 7004094 31
131.073 249809.9 1
142.0653 1678901.8 7
143.073 188077232 846
144.0808 151290656 681
145.0647 896853.8 4
145.0886 1052677.2 4
145.101 1522903.5 6
146.0602 276414.7 1
146.0963 743535.5 3
153.0698 586027.4 2
154.0649 975395.9 4
155.0604 1456521 6
155.073 682206.8 3
155.0855 1376414 6
156.0808 4319146.5 19
157.0886 24353184 109
158.0965 3716742.5 16
160.0755 603108.9 2
167.073 5469486.5 24
168.0808 10159427 45
169.0884 1502104.1 6
170.0965 1891285.4 8
171.1044 2283622.5 10
172.112 221916208 999
173.1153 556865.2 2
179.0855 504525.8 2
180.0808 15770369 70
181.0886 18495952 83
182.0965 17703130 79
183.0678 242177.4 1
183.1043 897474.1 4
184.112 811655.3 3
185.1201 1549251.5 6
186.1276 1207826.8 5
193.0886 594174.4 2
194.0965 11460184 51
195.1043 27344620 123
196.1121 18144272 81
197.1199 2678431.8 12
198.0912 931016.1 4
198.1279 1106314 4
200.1434 1554525.9 6
208.0759 1442878.6 6
208.1122 4500824 20
209.12 11242057 50
210.1278 22039570 99
211.0993 699017 3
211.136 2993343 13
215.1261 543358.9 2
222.0914 1323470.2 5
222.1278 1591566.2 7
223.0993 2163010.5 9
224.107 1090177.8 4
224.1433 10324766 46
226.0863 854496.7 3
226.1227 703225.2 3
226.1589 229025.5 1
228.1384 2916185 13
229.1415 736411 3
236.1065 227034.5 1
237.1144 1316789.4 5
238.1227 642298.9 2
239.1304 666176.8 2
241.1092 255807.5 1
252.1383 1046024.2 4
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