ACCESSION: MSBNK-HBM4EU-HB003565
RECORD_TITLE: Epiequisetin; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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: splash10-00di-0309000000-2feaae1aaeb1767b8259
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0701 C6H9+ 1 81.0699 2.48
83.0854 C6H11+ 1 83.0855 -1.09
95.0859 C7H11+ 1 95.0855 3.92
105.0699 C8H9+ 1 105.0699 0.2
119.0856 C9H11+ 1 119.0855 0.68
133.1012 C10H13+ 1 133.1012 0.3
144.0658 C6H10NO3+ 1 144.0655 1.85
147.117 C11H15+ 1 147.1168 0.95
149.1324 C11H17+ 1 149.1325 -0.35
170.0448 C7H8NO4+ 1 170.0448 0.24
170.0814 C8H12NO3+ 1 170.0812 1.36
175.1483 C13H19+ 1 175.1481 0.99
177.1638 C13H21+ 1 177.1638 -0.04
184.0973 C9H14NO3+ 1 184.0968 2.61
186.0763 C8H12NO4+ 1 186.0761 1.36
189.1641 C14H21+ 1 189.1638 1.74
200.092 C9H14NO4+ 1 200.0917 1.24
203.1798 C15H23+ 1 203.1794 1.86
205.1956 C15H25+ 1 205.1951 2.35
213.1632 C16H21+ 1 213.1638 -2.87
228.1233 C11H18NO4+ 1 228.123 0.96
231.1746 C16H23O+ 1 231.1743 1.11
240.1225 C12H18NO4+ 1 240.123 -2.36
290.175 C17H24NO3+ 1 290.1751 -0.33
292.1543 C16H22NO4+ 1 292.1543 0.03
294.1706 C16H24NO4+ 1 294.17 2.03
302.1747 C18H24NO3+ 1 302.1751 -1.21
346.2379 C21H32NO3+ 1 346.2377 0.53
356.2221 C22H30NO3+ 1 356.222 0.33
374.2328 C22H32NO4+ 1 374.2326 0.54
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
81.0701 3168.9 3
83.0854 6512.5 6
95.0859 1969.9 1
105.0699 5136 5
119.0856 10738.8 10
133.1012 6541.1 6
144.0658 10331.4 10
147.117 15995.2 15
149.1324 3496.9 3
170.0448 10434.1 10
170.0814 33470.4 32
175.1483 329287.7 323
177.1638 18675.1 18
184.0973 9880 9
186.0763 3310.8 3
189.1641 10790.1 10
200.092 70146.9 68
203.1798 4549.7 4
205.1956 28983.6 28
213.1632 4692.2 4
228.1233 2477 2
231.1746 5233.4 5
240.1225 3109 3
290.175 3199.9 3
292.1543 7037 6
294.1706 8725.5 8
302.1747 4770.8 4
346.2379 78803.4 77
356.2221 226904.2 222
374.2328 1017368.8 999
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