ACCESSION: MSBNK-HBM4EU-HB003571
RECORD_TITLE: Equisetin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 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-0309000000-1289ea9098ed9592c1bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0697 C6H9+ 1 81.0699 -2.42
83.0854 C6H11+ 1 83.0855 -1.36
95.0856 C7H11+ 1 95.0855 0.55
105.0701 C8H9+ 1 105.0699 2.09
119.0857 C9H11+ 1 119.0855 1.64
133.1013 C10H13+ 1 133.1012 1.1
144.0661 C6H10NO3+ 1 144.0655 3.76
147.117 C11H15+ 1 147.1168 1.05
149.1329 C11H17+ 1 149.1325 2.93
170.0451 C7H8NO4+ 1 170.0448 1.86
170.0814 C8H12NO3+ 1 170.0812 1.36
175.1483 C13H19+ 1 175.1481 1.25
177.1636 C13H21+ 1 177.1638 -0.73
184.0971 C9H14NO3+ 1 184.0968 1.45
189.1645 C14H21+ 1 189.1638 3.76
200.0921 C9H14NO4+ 1 200.0917 1.63
203.1803 C15H23+ 1 203.1794 4.34
205.1953 C15H25+ 1 205.1951 0.94
213.163 C16H21+ 1 213.1638 -3.87
231.1743 C16H23O+ 1 231.1743 -0.21
288.1606 C17H22NO3+ 1 288.1594 4.09
290.1738 C17H24NO3+ 1 290.1751 -4.44
292.154 C16H22NO4+ 1 292.1543 -1.01
294.17 C16H24NO4+ 1 294.17 -0.05
302.1752 C18H24NO3+ 1 302.1751 0.51
306.1688 C17H24NO4+ 1 306.17 -3.72
346.2379 C21H32NO3+ 1 346.2377 0.8
356.2222 C22H30NO3+ 1 356.222 0.58
374.2328 C22H32NO4+ 1 374.2326 0.7
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
81.0697 2702.5 3
83.0854 5236.3 6
95.0856 3467.4 4
105.0701 4791.3 5
119.0857 14544.8 17
133.1013 5816.3 7
144.0661 8848.2 10
147.117 13061.7 15
149.1329 2069.1 2
170.0451 10319.5 12
170.0814 29620.6 35
175.1483 350511.4 425
177.1636 17144.2 20
184.0971 7350.7 8
189.1645 5545.9 6
200.0921 63730.5 77
203.1803 2283 2
205.1953 17101.6 20
213.163 1998.9 2
231.1743 3854.6 4
288.1606 1886.5 2
290.1738 4307.7 5
292.154 4105.4 4
294.17 7474.7 9
302.1752 5120 6
306.1688 4969.2 6
346.2379 69451.2 84
356.2222 192042.5 233
374.2328 822673.2 999
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