ACCESSION: MSBNK-Eawag-EQ330805
RECORD_TITLE: Etodolac; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.5 min
AC$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$SPLASH: splash10-0006-0900000000-61c0ea8a828fd0570b07
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 0.67
89.0383 C7H5+ 1 89.0386 -3.22
90.0463 C7H6+ 1 90.0464 -0.91
91.0541 C7H7+ 1 91.0542 -1.39
103.0542 C8H7+ 1 103.0542 -0.74
105.0698 C8H9+ 1 105.0699 -0.35
115.0542 C9H7+ 1 115.0542 -0.41
116.062 C9H8+ 1 116.0621 -0.19
117.0572 C8H7N+ 1 117.0573 -0.52
117.0698 C9H9+ 1 117.0699 -0.74
118.065 C8H8N+ 1 118.0651 -0.81
127.0542 C10H7+ 1 127.0542 -0.45
128.0495 C9H6N+ 1 128.0495 -0.04
128.0619 C10H8+ 1 128.0621 -1.34
129.0698 C10H9+ 1 129.0699 -0.59
130.0651 C9H8N+ 1 130.0651 0.11
131.0729 C9H9N+ 1 131.073 -0.08
142.0652 C10H8N+ 1 142.0651 0.66
143.073 C10H9N+ 1 143.073 0.62
144.0807 C10H10N+ 1 144.0808 -0.53
145.0646 C10H9O+ 1 145.0648 -1.39
145.0885 C10H11N+ 1 145.0886 -0.69
145.101 C11H13+ 1 145.1012 -0.94
146.0601 C9H8NO+ 1 146.06 0.41
153.0698 C12H9+ 1 153.0699 -0.31
154.0651 C11H8N+ 1 154.0651 -0.36
154.0777 C12H10+ 1 154.0777 0.12
155.0604 C10H7N2+ 1 155.0604 0.1
155.0728 C11H9N+ 1 155.073 -0.65
155.0856 C12H11+ 1 155.0855 0.15
156.0808 C11H10N+ 1 156.0808 0.28
157.0886 C11H11N+ 1 157.0886 0
158.0964 C11H12N+ 1 158.0964 -0.42
167.073 C12H9N+ 1 167.073 0.12
168.0808 C12H10N+ 1 168.0808 -0.09
169.0885 C12H11N+ 1 169.0886 -0.3
170.0962 C12H12N+ 1 170.0964 -1.03
171.1046 C12H13N+ 1 171.1043 2.22
172.112 C12H14N+ 1 172.1121 -0.44
180.0807 C13H10N+ 1 180.0808 -0.31
181.0885 C13H11N+ 1 181.0886 -0.28
182.0965 C13H12N+ 1 182.0964 0.63
183.0678 C12H9NO+ 1 183.0679 -0.41
183.1041 C13H13N+ 1 183.1043 -1.04
184.112 C13H14N+ 1 184.1121 -0.68
185.12 C13H15N+ 1 185.1199 0.43
186.1276 C13H16N+ 1 186.1277 -0.52
193.0884 C14H11N+ 1 193.0886 -0.78
194.0964 C14H12N+ 1 194.0964 -0.03
195.1042 C14H13N+ 1 195.1043 -0.21
196.112 C14H14N+ 1 196.1121 -0.34
197.1203 C14H15N+ 1 197.1199 1.97
198.0914 C13H12NO+ 1 198.0913 0.15
198.1277 C14H16N+ 1 198.1277 -0.18
199.0942 C8H13N3O3+ 1 199.0951 -4.58
200.1434 C14H18N+ 1 200.1434 0.12
207.1042 C15H13N+ 1 207.1043 -0.2
208.0759 C14H10NO+ 1 208.0757 1.2
208.1122 C15H14N+ 1 208.1121 0.36
209.1199 C15H15N+ 1 209.1199 -0.1
210.1277 C15H16N+ 1 210.1277 -0.31
211.0996 C14H13NO+ 1 211.0992 1.92
211.1351 C15H17N+ 1 211.1356 -2.09
222.0913 C15H12NO+ 1 222.0913 -0.36
222.1276 C16H16N+ 1 222.1277 -0.79
223.099 C15H13NO+ 1 223.0992 -0.74
224.1071 C15H14NO+ 1 224.107 0.49
224.1433 C16H18N+ 1 224.1434 -0.52
236.107 C16H14NO+ 1 236.107 -0.17
238.1223 C16H16NO+ 1 238.1226 -1.43
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
79.0543 613198.7 2
89.0383 982863.1 3
90.0463 799135.4 2
91.0541 1821363.6 6
103.0542 1291381.5 4
105.0698 329802.3 1
115.0542 7750478 28
116.062 6171833.5 22
117.0572 8481658 31
117.0698 19084786 69
118.065 975725.9 3
127.0542 656342.5 2
128.0495 1113816.8 4
128.0619 1611679 5
129.0698 937375.2 3
130.0651 8291819.5 30
131.0729 661738.5 2
142.0652 7208063 26
143.073 272900768 999
144.0807 108930504 398
145.0646 2764032.2 10
145.0885 318223.2 1
145.101 871028.9 3
146.0601 981848.1 3
153.0698 773341.5 2
154.0651 1880693.4 6
154.0777 523399.5 1
155.0604 4053487.8 14
155.0728 1206803.9 4
155.0856 1188195.9 4
156.0808 14490582 53
157.0886 34425828 126
158.0964 4151384.5 15
167.073 13155823 48
168.0808 12466832 45
169.0885 1529310.5 5
170.0962 2993676.5 10
171.1046 2348638 8
172.112 52184684 191
180.0807 33707724 123
181.0885 21728406 79
182.0965 12177167 44
183.0678 642485.3 2
183.1041 1063926.2 3
184.112 1440848 5
185.12 1084160.1 3
186.1276 643130.4 2
193.0884 1795677.6 6
194.0964 24265956 88
195.1042 16602935 60
196.112 11900806 43
197.1203 963697.9 3
198.0914 961631.2 3
198.1277 765398.1 2
199.0942 1085038.4 3
200.1434 293841.4 1
207.1042 633958.1 2
208.0759 1479630 5
208.1122 5978931.5 21
209.1199 6534814 23
210.1277 11831036 43
211.0996 280494.1 1
211.1351 761663.9 2
222.0913 1535538.5 5
222.1276 763323 2
223.099 778560.3 2
224.1071 550510.9 2
224.1433 1496106.9 5
236.107 649989.6 2
238.1223 622216.2 2
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