ACCESSION: MSBNK-HBM4EU-HB003568
RECORD_TITLE: Epiequisetin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 33
CH$NAME: Epiequisetin
CH$NAME: 3-[(1,6-dimethyl-2-prop-1-enyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl)-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H31NO4
CH$EXACT_MASS: 373.2253
CH$SMILES: CC=CC1C=CC2CC(CCC2C1(C)C(=C3C(=O)C(N(C3=O)C)CO)O)C
CH$IUPAC: InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3
CH$LINK: CAS
7749-43-6
CH$LINK: PUBCHEM
CID:57347512
CH$LINK: INCHIKEY
QNQBPPQLRODXET-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 28.042 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 374.2332
MS$FOCUSED_ION: PRECURSOR_M/Z 374.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9559347.09082
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-00fr-0900000000-51d09a770ff11220cb5b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0544 C6H7+ 1 79.0542 2.17
81.0698 C6H9+ 1 81.0699 -0.35
83.0854 C6H11+ 1 83.0855 -2.1
84.0446 C4H6NO+ 1 84.0444 2.73
91.0539 C7H7+ 1 91.0542 -3.84
93.0697 C7H9+ 1 93.0699 -1.55
95.0856 C7H11+ 1 95.0855 0.63
105.07 C8H9+ 1 105.0699 0.86
107.0857 C8H11+ 1 107.0855 1.33
109.1014 C8H13+ 1 109.1012 2.2
119.0855 C9H11+ 1 119.0855 0.04
121.1011 C9H13+ 1 121.1012 -0.28
123.1171 C9H15+ 1 123.1168 2.26
126.0551 C6H8NO2+ 1 126.055 0.95
131.0854 C10H11+ 1 131.0855 -1.03
133.1012 C10H13+ 1 133.1012 0.07
135.1169 C10H15+ 1 135.1168 0.7
138.0552 C7H8NO2+ 1 138.055 1.58
140.0343 C6H6NO3+ 1 140.0342 0.81
140.0705 C7H10NO2+ 1 140.0706 -0.45
142.0494 C6H8NO3+ 1 142.0499 -3.33
143.0858 C11H11+ 1 143.0855 1.62
144.0656 C6H10NO3+ 1 144.0655 0.79
145.1013 C11H13+ 1 145.1012 0.81
147.1169 C11H15+ 1 147.1168 0.64
149.1327 C11H17+ 1 149.1325 1.6
152.0343 C7H6NO3+ 1 152.0342 0.31
152.0707 C8H10NO2+ 1 152.0706 0.55
154.086 C8H12NO2+ 1 154.0863 -1.39
156.0656 C7H10NO3+ 1 156.0655 0.29
159.1167 C12H15+ 1 159.1168 -0.81
161.132 C12H17+ 1 161.1325 -2.94
163.1482 C12H19+ 1 163.1481 0.6
164.0699 C9H10NO2+ 1 164.0706 -4.1
166.0861 C9H12NO2+ 1 166.0863 -1.18
170.0449 C7H8NO4+ 1 170.0448 0.69
170.0813 C8H12NO3+ 1 170.0812 0.64
171.1161 C13H15+ 1 171.1168 -4.09
173.1325 C13H17+ 1 173.1325 0.11
175.1482 C13H19+ 1 175.1481 0.29
177.1638 C13H21+ 1 177.1638 0.13
182.0813 C9H12NO3+ 1 182.0812 0.51
184.0969 C9H14NO3+ 1 184.0968 0.38
186.0758 C8H12NO4+ 1 186.0761 -1.59
187.1475 C14H19+ 1 187.1481 -3.49
189.1639 C14H21+ 1 189.1638 0.53
196.0972 C10H14NO3+ 1 196.0968 1.79
198.0759 C9H12NO4+ 1 198.0761 -0.92
198.1127 C10H16NO3+ 1 198.1125 0.96
200.0919 C9H14NO4+ 1 200.0917 0.63
203.1795 C15H23+ 1 203.1794 0.13
205.1952 C15H25+ 1 205.1951 0.71
210.1115 C11H16NO3+ 1 210.1125 -4.82
213.1639 C16H21+ 1 213.1638 0.64
231.1746 C16H23O+ 1 231.1743 1.3
238.1076 C12H16NO4+ 1 238.1074 0.75
260.1281 C15H18NO3+ 1 260.1281 -0.14
286.1446 C17H20NO3+ 1 286.1438 3.03
300.1598 C18H22NO3+ 1 300.1594 1.3
302.175 C18H24NO3+ 1 302.1751 -0.1
346.2379 C21H32NO3+ 1 346.2377 0.62
356.223 C22H30NO3+ 1 356.222 2.64
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
79.0544 3244 14
81.0698 29742.7 132
83.0854 6091.7 27
84.0446 6266.1 27
91.0539 5400.7 24
93.0697 7127 31
95.0856 21928.8 97
105.07 35519.5 158
107.0857 21095.7 94
109.1014 7128 31
119.0855 72809.8 324
121.1011 11700.6 52
123.1171 5433.8 24
126.0551 20131.4 89
131.0854 4964.5 22
133.1012 48294.1 215
135.1169 19330.9 86
138.0552 3841.3 17
140.0343 54808 244
140.0705 9340.9 41
142.0494 3994.4 17
143.0858 4478.5 19
144.0656 39480.2 176
145.1013 6232.5 27
147.1169 42181.8 188
149.1327 23717.8 105
152.0343 35005.8 156
152.0707 25133.8 112
154.086 2790.2 12
156.0656 28034.8 124
159.1167 7226.6 32
161.132 6417.8 28
163.1482 18851.5 84
164.0699 3445.6 15
166.0861 5738.1 25
170.0449 146030.4 651
170.0813 126501.6 563
171.1161 3781.3 16
173.1325 11478.9 51
175.1482 224087.8 999
177.1638 12310.2 54
182.0813 17156.2 76
184.0969 41613.1 185
186.0758 3945.7 17
187.1475 7179.6 32
189.1639 31279.5 139
196.0972 4654.9 20
198.0759 5250 23
198.1127 4745.1 21
200.0919 17879.7 79
203.1795 11623.7 51
205.1952 23628.7 105
210.1115 4916.8 21
213.1639 13805.4 61
231.1746 6779.9 30
238.1076 2576.8 11
260.1281 2375.6 10
286.1446 3075.3 13
300.1598 4573.3 20
302.175 6353.6 28
346.2379 3365.4 15
356.223 9889.1 44
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