ACCESSION: MSBNK-HBM4EU-HB003570
RECORD_TITLE: Equisetin; LC-ESI-ITFT; MS2; CE: 15%; 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 34
CH$NAME: Equisetin
CH$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
57749-43-6
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 27.742 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$FOCUSED_ION: BASE_PEAK 374.2333
MS$FOCUSED_ION: PRECURSOR_M/Z 374.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11793795.11377
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-0109000000-e859b664dc6553320ea9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0699 C8H9+ 1 105.0699 0.28
119.0856 C9H11+ 1 119.0855 0.29
133.1008 C10H13+ 1 133.1012 -2.79
147.1166 C11H15+ 1 147.1168 -1.33
170.0811 C8H12NO3+ 1 170.0812 -0.26
175.1481 C13H19+ 1 175.1481 0.12
177.1635 C13H21+ 1 177.1638 -1.76
200.0917 C9H14NO4+ 1 200.0917 -0.2
205.1941 C15H25+ 1 205.1951 -4.94
294.1706 C16H24NO4+ 1 294.17 2.23
346.2376 C21H32NO3+ 1 346.2377 -0.08
356.2217 C22H30NO3+ 1 356.222 -0.96
374.2324 C22H32NO4+ 1 374.2326 -0.6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
105.0699 4350.5 3
119.0856 8709.6 6
133.1008 2678.2 2
147.1166 5303 4
170.0811 6879.4 5
175.1481 190705 152
177.1635 4047.6 3
200.0917 36030.6 28
205.1941 3564.9 2
294.1706 4762.6 3
346.2376 31726.2 25
356.2217 159375.8 127
374.2324 1249302.8 999
//
