ACCESSION: MSBNK-Eawag-EQ330806
RECORD_TITLE: Etodolac; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0006-0900000000-4bec68aee4ff03d6d386
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0464 C5H6+ 1 66.0464 0.58
79.0543 C6H7+ 1 79.0542 0.67
89.0385 C7H5+ 1 89.0386 -0.86
90.0464 C7H6+ 1 90.0464 -0.57
91.0542 C7H7+ 1 91.0542 -0.51
95.0492 C6H7O+ 1 95.0491 0.83
102.0464 C8H6+ 1 102.0464 -0.02
103.0542 C8H7+ 1 103.0542 -0.06
104.0494 C7H6N+ 1 104.0495 -1.02
105.0447 C6H5N2+ 1 105.0447 0.05
115.0542 C9H7+ 1 115.0542 -0.32
116.0495 C8H6N+ 1 116.0495 -0.05
116.062 C9H8+ 1 116.0621 -0.45
117.0573 C8H7N+ 1 117.0573 -0.35
117.0698 C9H9+ 1 117.0699 -0.74
118.065 C8H8N+ 1 118.0651 -1.06
127.0543 C10H7+ 1 127.0542 0.58
128.0494 C9H6N+ 1 128.0495 -0.28
128.062 C10H8+ 1 128.0621 -0.01
129.0572 C9H7N+ 1 129.0573 -0.47
129.0699 C10H9+ 1 129.0699 -0.13
130.0651 C9H8N+ 1 130.0651 -0.12
131.0729 C9H9N+ 1 131.073 -0.31
141.0572 C10H7N+ 1 141.0573 -0.64
141.0698 C11H9+ 1 141.0699 -0.76
142.0653 C10H8N+ 1 142.0651 1.16
143.0731 C10H9N+ 1 143.073 0.76
144.0807 C10H10N+ 1 144.0808 -0.32
145.0647 C10H9O+ 1 145.0648 -0.7
145.0885 C10H11N+ 1 145.0886 -0.9
146.0601 C9H8NO+ 1 146.06 0.2
152.0618 C12H8+ 1 152.0621 -1.33
153.0698 C12H9+ 1 153.0699 -0.24
154.0651 C11H8N+ 1 154.0651 -0.1
154.0776 C12H10+ 1 154.0777 -0.66
155.0604 C10H7N2+ 1 155.0604 0.1
155.073 C11H9N+ 1 155.073 0.64
155.0855 C12H11+ 1 155.0855 -0.24
156.0808 C11H10N+ 1 156.0808 0.28
157.0886 C11H11N+ 1 157.0886 0
158.0964 C11H12N+ 1 158.0964 -0.04
160.0757 C10H10NO+ 1 160.0757 -0.13
165.0699 C13H9+ 1 165.0699 0.32
166.0652 C12H8N+ 1 166.0651 0.27
167.073 C12H9N+ 1 167.073 0.12
168.0808 C12H10N+ 1 168.0808 0.08
169.0888 C12H11N+ 1 169.0886 1
170.0964 C12H12N+ 1 170.0964 -0.15
171.1047 C12H13N+ 1 171.1043 2.92
172.112 C12H14N+ 1 172.1121 -0.38
178.0776 C14H10+ 1 178.0777 -0.35
179.0728 C13H9N+ 1 179.073 -0.67
179.0855 C14H11+ 1 179.0855 0.02
180.0807 C13H10N+ 1 180.0808 -0.14
181.0886 C13H11N+ 1 181.0886 0.05
182.0965 C13H12N+ 1 182.0964 0.63
183.0678 C12H9NO+ 1 183.0679 -0.47
183.1043 C13H13N+ 1 183.1043 0.49
184.1123 C13H14N+ 1 184.1121 1.38
192.0808 C14H10N+ 1 192.0808 0.28
193.0887 C14H11N+ 1 193.0886 0.36
194.0964 C14H12N+ 1 194.0964 -0.13
195.1042 C14H13N+ 1 195.1043 -0.06
196.0755 C13H10NO+ 1 196.0757 -0.72
196.1121 C14H14N+ 1 196.1121 -0.13
198.1279 C14H16N+ 1 198.1277 1.13
207.0677 C14H9NO+ 1 207.0679 -0.75
207.1041 C15H13N+ 1 207.1043 -0.82
208.0757 C14H10NO+ 1 208.0757 0.24
208.1121 C15H14N+ 1 208.1121 0.21
209.1197 C15H15N+ 1 209.1199 -0.96
210.1277 C15H16N+ 1 210.1277 -0.22
222.0911 C15H12NO+ 1 222.0913 -0.86
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
66.0464 320478.7 1
79.0543 1175600.5 4
89.0385 1859364 6
90.0464 3725646.2 13
91.0542 3906655.8 14
95.0492 1103405 3
102.0464 522875.2 1
103.0542 2884987.5 10
104.0494 647679.2 2
105.0447 306220.1 1
115.0542 23842688 85
116.0495 938804.2 3
116.062 17585206 63
117.0573 25786246 92
117.0698 21117848 76
118.065 1480395.8 5
127.0543 1393292.6 5
128.0494 3313660 11
128.062 2737688.5 9
129.0572 766033 2
129.0699 2959898.2 10
130.0651 9375271 33
131.0729 833518.3 3
141.0572 684956.9 2
141.0698 700073.5 2
142.0653 24604498 88
143.0731 277545600 999
144.0807 51540088 185
145.0647 3922738.5 14
145.0885 486745.6 1
146.0601 2716724.2 9
152.0618 1206860.1 4
153.0698 1916212 6
154.0651 4104159.5 14
154.0776 326975 1
155.0604 5547744.5 19
155.073 1937944.9 6
155.0855 578631.4 2
156.0808 31964912 115
157.0886 25953702 93
158.0964 3491204 12
160.0757 591615.9 2
165.0699 1118689.2 4
166.0652 1203777.1 4
167.073 23825148 85
168.0808 10432575 37
169.0888 1104255.4 3
170.0964 2482471 8
171.1047 1414157.6 5
172.112 7925619 28
178.0776 559159.2 2
179.0728 1817477.1 6
179.0855 301863.9 1
180.0807 53680216 193
181.0886 18998642 68
182.0965 8512327 30
183.0678 291330.8 1
183.1043 566581 2
184.1123 1206614.9 4
192.0808 1331005.4 4
193.0887 4782212.5 17
194.0964 30203442 108
195.1042 8531851 30
196.0755 791140.4 2
196.1121 4913166.5 17
198.1279 524455.6 1
207.0677 600870.1 2
207.1041 933355.8 3
208.0757 691743.1 2
208.1121 6081199 21
209.1197 1533963 5
210.1277 3757153.8 13
222.0911 1021285.7 3
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