ACCESSION: MSBNK-HBM4EU-HB003573
RECORD_TITLE: Equisetin; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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: splash10-00b9-0910000000-aabf70695bb12df1d73f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0698 C6H9+ 1 81.0699 -0.53
83.0852 C6H11+ 1 83.0855 -4.39
93.0697 C7H9+ 1 93.0699 -1.88
95.0857 C7H11+ 1 95.0855 2.23
105.0699 C8H9+ 1 105.0699 0.57
107.0857 C8H11+ 1 107.0855 1.4
109.1013 C8H13+ 1 109.1012 1.5
119.0856 C9H11+ 1 119.0855 0.29
121.1011 C9H13+ 1 121.1012 -0.47
123.1171 C9H15+ 1 123.1168 2.2
126.0552 C6H8NO2+ 1 126.055 1.74
133.1011 C10H13+ 1 133.1012 -0.27
135.1171 C10H15+ 1 135.1168 2.05
140.0343 C6H6NO3+ 1 140.0342 0.92
142.05 C6H8NO3+ 1 142.0499 0.64
144.0657 C6H10NO3+ 1 144.0655 1.53
145.1012 C11H13+ 1 145.1012 0.28
147.117 C11H15+ 1 147.1168 1.05
149.1325 C11H17+ 1 149.1325 0.37
152.0345 C7H6NO3+ 1 152.0342 1.61
152.0708 C8H10NO2+ 1 152.0706 1.06
156.0655 C7H10NO3+ 1 156.0655 0
157.101 C12H13+ 1 157.1012 -1.05
159.1169 C12H15+ 1 159.1168 0.63
161.1318 C12H17+ 1 161.1325 -4.45
163.1483 C12H19+ 1 163.1481 1.16
170.0449 C7H8NO4+ 1 170.0448 0.69
170.0813 C8H12NO3+ 1 170.0812 0.55
173.1324 C13H17+ 1 173.1325 -0.42
175.1482 C13H19+ 1 175.1481 0.29
177.164 C13H21+ 1 177.1638 1.25
182.0815 C9H12NO3+ 1 182.0812 1.76
184.0969 C9H14NO3+ 1 184.0968 0.54
186.0762 C8H12NO4+ 1 186.0761 0.54
187.148 C14H19+ 1 187.1481 -0.88
189.1638 C14H21+ 1 189.1638 0.21
196.0966 C10H14NO3+ 1 196.0968 -1.01
198.0761 C9H12NO4+ 1 198.0761 0.23
198.1129 C10H16NO3+ 1 198.1125 2.19
200.0919 C9H14NO4+ 1 200.0917 0.94
201.1642 C15H21+ 1 201.1638 2.18
203.1797 C15H23+ 1 203.1794 1.18
205.195 C15H25+ 1 205.1951 -0.18
210.112 C11H16NO3+ 1 210.1125 -2.35
212.0916 C10H14NO4+ 1 212.0917 -0.81
213.1637 C16H21+ 1 213.1638 -0.15
224.1282 C12H18NO3+ 1 224.1281 0.44
231.1733 C16H23O+ 1 231.1743 -4.51
238.1075 C12H16NO4+ 1 238.1074 0.3
288.1593 C17H22NO3+ 1 288.1594 -0.36
294.1704 C16H24NO4+ 1 294.17 1.4
300.1597 C18H22NO3+ 1 300.1594 0.79
302.1744 C18H24NO3+ 1 302.1751 -2.32
326.2121 C21H28NO2+ 1 326.2115 2.11
346.2382 C21H32NO3+ 1 346.2377 1.5
356.222 C22H30NO3+ 1 356.222 -0.1
374.2332 C22H32NO4+ 1 374.2326 1.76
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
81.0698 21124.1 58
83.0852 5345.5 14
93.0697 2545.3 7
95.0857 9056.1 25
105.0699 18907.5 52
107.0857 7972.3 22
109.1013 4866.6 13
119.0856 37095.4 103
121.1011 5241.3 14
123.1171 3557.4 9
126.0552 9765.4 27
133.1011 22457.6 62
135.1171 13251.1 36
140.0343 8579.7 23
142.05 2290.5 6
144.0657 37943.2 105
145.1012 4423.1 12
147.117 27602.1 76
149.1325 17198.6 47
152.0345 16437.4 45
152.0708 12155.7 33
156.0655 17418.2 48
157.101 4659.7 12
159.1169 3677.9 10
161.1318 4135.3 11
163.1483 16042.4 44
170.0449 103074.8 286
170.0813 132733.8 369
173.1324 10889.3 30
175.1482 359103.2 999
177.164 26130.7 72
182.0815 15748.6 43
184.0969 42559.7 118
186.0762 6934.2 19
187.148 9399.8 26
189.1638 29392.6 81
196.0966 4407.2 12
198.0761 5729.5 15
198.1129 2870.1 7
200.0919 38857.2 108
201.1642 3757.4 10
203.1797 18214.3 50
205.195 42879.7 119
210.112 4456.6 12
212.0916 3882 10
213.1637 14275.8 39
224.1282 2149.3 5
231.1733 9520.9 26
238.1075 4537 12
288.1593 7614.4 21
294.1704 3643 10
300.1597 5706.7 15
302.1744 13652.2 37
326.2121 4946.6 13
346.2382 17556.4 48
356.222 49696.9 138
374.2332 22226.7 61
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