ACCESSION: MSBNK-HBM4EU-HB003574
RECORD_TITLE: Equisetin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 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: splash10-00fr-0900000000-2c8364c39f875e8db0d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
72.1719 H24O3+ 1 72.172 -0.79
72.2323 CH30NO+ 1 72.2322 1.44
81.0699 C6H9+ 1 81.0699 -0.16
83.0858 C6H11+ 1 83.0855 2.77
84.0443 C4H6NO+ 1 84.0444 -1.53
91.0542 C7H7+ 1 91.0542 -0.73
93.0702 C7H9+ 1 93.0699 2.95
95.0856 C7H11+ 1 95.0855 0.31
105.07 C8H9+ 1 105.0699 0.86
107.0856 C8H11+ 1 107.0855 0.83
109.1011 C8H13+ 1 109.1012 -0.25
119.0855 C9H11+ 1 119.0855 -0.22
121.1012 C9H13+ 1 121.1012 -0.16
123.1174 C9H15+ 1 123.1168 4.99
126.0549 C6H8NO2+ 1 126.055 -0.38
131.0853 C10H11+ 1 131.0855 -1.73
133.1013 C10H13+ 1 133.1012 0.76
135.1169 C10H15+ 1 135.1168 0.58
140.0342 C6H6NO3+ 1 140.0342 0.04
140.0708 C7H10NO2+ 1 140.0706 1.18
142.0495 C6H8NO3+ 1 142.0499 -2.26
143.0853 C11H11+ 1 143.0855 -1.36
144.0656 C6H10NO3+ 1 144.0655 0.47
145.1009 C11H13+ 1 145.1012 -1.92
147.117 C11H15+ 1 147.1168 0.85
149.1325 C11H17+ 1 149.1325 0.47
152.0343 C7H6NO3+ 1 152.0342 0.51
152.0707 C8H10NO2+ 1 152.0706 0.45
156.0654 C7H10NO3+ 1 156.0655 -0.88
157.101 C12H13+ 1 157.1012 -1.15
159.1166 C12H15+ 1 159.1168 -1.57
161.1327 C12H17+ 1 161.1325 1.61
163.1481 C12H19+ 1 163.1481 -0.34
166.087 C9H12NO2+ 1 166.0863 4.52
170.0449 C7H8NO4+ 1 170.0448 0.42
170.0813 C8H12NO3+ 1 170.0812 0.73
173.1323 C13H17+ 1 173.1325 -0.77
175.1482 C13H19+ 1 175.1481 0.38
177.1639 C13H21+ 1 177.1638 0.65
182.0811 C9H12NO3+ 1 182.0812 -0.5
184.0968 C9H14NO3+ 1 184.0968 -0.29
187.1483 C14H19+ 1 187.1481 0.75
189.1637 C14H21+ 1 189.1638 -0.35
196.0965 C10H14NO3+ 1 196.0968 -1.71
198.0762 C9H12NO4+ 1 198.0761 0.7
200.0918 C9H14NO4+ 1 200.0917 0.25
203.1792 C15H23+ 1 203.1794 -1.3
205.1951 C15H25+ 1 205.1951 -0.03
213.1632 C16H21+ 1 213.1638 -2.58
224.1284 C12H18NO3+ 1 224.1281 1.25
231.1737 C16H23O+ 1 231.1743 -2.79
288.1593 C17H22NO3+ 1 288.1594 -0.47
300.1596 C18H22NO3+ 1 300.1594 0.59
302.1761 C18H24NO3+ 1 302.1751 3.43
346.2367 C21H32NO3+ 1 346.2377 -2.91
356.2231 C22H30NO3+ 1 356.222 2.9
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
72.1719 2659.1 16
72.2323 2555.3 15
81.0699 18940.8 116
83.0858 4159.8 25
84.0443 2616.8 16
91.0542 4386.2 26
93.0702 6072.7 37
95.0856 13917.4 85
105.07 26475.5 162
107.0856 12205.7 74
109.1011 3646.6 22
119.0855 54847.3 336
121.1012 7689.4 47
123.1174 4260.9 26
126.0549 11362.1 69
131.0853 5206.5 31
133.1013 32095.3 196
135.1169 11706.7 71
140.0342 35575.6 218
140.0708 7887.1 48
142.0495 2700.8 16
143.0853 2721.9 16
144.0656 27378.8 167
145.1009 5763.7 35
147.117 29870.9 183
149.1325 15596.1 95
152.0343 24811.2 152
152.0707 14960.1 91
156.0654 17905.1 109
157.101 4030 24
159.1166 5492.5 33
161.1327 3743.7 22
163.1481 10755.1 65
166.087 3960.7 24
170.0449 82275.1 504
170.0813 87710.4 537
173.1323 8491.6 52
175.1482 163010.1 999
177.1639 8526.7 52
182.0811 10908.5 66
184.0968 24514 150
187.1483 6173.5 37
189.1637 16656.4 102
196.0965 4381.2 26
198.0762 4434.1 27
200.0918 9772 59
203.1792 7559.9 46
205.1951 16116.8 98
213.1632 8811.7 54
224.1284 2623 16
231.1737 4844.7 29
288.1593 2279.1 13
300.1596 3514.3 21
302.1761 5344.5 32
346.2367 3216.1 19
356.2231 5289.8 32
//
