ACCESSION: MSBNK-HBM4EU-HB003566
RECORD_TITLE: Epiequisetin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: splash10-05di-0924000000-42b32f709ad6f451828a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0545 C6H7+ 1 79.0542 4
81.07 C6H9+ 1 81.0699 1.16
83.0855 C6H11+ 1 83.0855 0.02
95.0852 C7H11+ 1 95.0855 -3.14
105.0701 C8H9+ 1 105.0699 1.87
107.086 C8H11+ 1 107.0855 4.11
119.0856 C9H11+ 1 119.0855 0.93
121.1012 C9H13+ 1 121.1012 -0.03
126.0549 C6H8NO2+ 1 126.055 -0.5
133.1014 C10H13+ 1 133.1012 1.56
135.1168 C10H15+ 1 135.1168 0.13
144.0657 C6H10NO3+ 1 144.0655 1.53
145.1018 C11H13+ 1 145.1012 4.07
147.1171 C11H15+ 1 147.1168 1.88
149.1329 C11H17+ 1 149.1325 3.13
152.0346 C7H6NO3+ 1 152.0342 2.42
152.0705 C8H10NO2+ 1 152.0706 -0.95
156.0658 C7H10NO3+ 1 156.0655 1.56
159.1172 C12H15+ 1 159.1168 2.26
163.1482 C12H19+ 1 163.1481 0.69
170.045 C7H8NO4+ 1 170.0448 1.5
170.0814 C8H12NO3+ 1 170.0812 1.45
173.133 C13H17+ 1 173.1325 2.93
175.1483 C13H19+ 1 175.1481 1.16
177.164 C13H21+ 1 177.1638 1.34
182.0814 C9H12NO3+ 1 182.0812 1.51
184.0971 C9H14NO3+ 1 184.0968 1.79
186.0763 C8H12NO4+ 1 186.0761 1.36
187.1488 C14H19+ 1 187.1481 3.6
189.1638 C14H21+ 1 189.1638 0.37
196.0963 C10H14NO3+ 1 196.0968 -2.49
198.0768 C9H12NO4+ 1 198.0761 3.85
200.0921 C9H14NO4+ 1 200.0917 1.93
201.1644 C15H21+ 1 201.1638 2.94
203.1798 C15H23+ 1 203.1794 1.78
205.1953 C15H25+ 1 205.1951 1.01
212.0915 C10H14NO4+ 1 212.0917 -1.31
213.1639 C16H21+ 1 213.1638 0.36
224.128 C12H18NO3+ 1 224.1281 -0.52
226.1078 C11H16NO4+ 1 226.1074 1.7
228.1226 C11H18NO4+ 1 228.123 -1.71
231.1745 C16H23O+ 1 231.1743 0.58
234.112 C13H16NO3+ 1 234.1125 -1.92
238.1075 C12H16NO4+ 1 238.1074 0.68
240.124 C12H18NO4+ 1 240.123 4
248.1278 C14H18NO3+ 1 248.1281 -1.14
255.1734 C18H23O+ 1 255.1743 -3.74
280.153 C15H22NO4+ 1 280.1543 -4.68
288.1587 C17H22NO3+ 1 288.1594 -2.58
290.1752 C17H24NO3+ 1 290.1751 0.51
292.1545 C16H22NO4+ 1 292.1543 0.45
294.1697 C16H24NO4+ 1 294.17 -0.88
300.1598 C18H22NO3+ 1 300.1594 1.2
302.176 C18H24NO3+ 1 302.1751 3.03
304.1551 C17H22NO4+ 1 304.1543 2.66
314.1755 C19H24NO3+ 1 314.1751 1.46
346.238 C21H32NO3+ 1 346.2377 0.88
356.2222 C22H30NO3+ 1 356.222 0.58
374.233 C22H32NO4+ 1 374.2326 1.19
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
79.0545 1877.9 3
81.07 12334 23
83.0855 8551 16
95.0852 6653.8 12
105.0701 10175 19
107.086 2657.5 5
119.0856 23406.6 45
121.1012 3223.9 6
126.0549 6282.2 12
133.1014 12486.4 24
135.1168 11066.5 21
144.0657 34564.8 66
145.1018 2727.6 5
147.1171 31727.6 61
149.1329 19725.9 38
152.0346 5486 10
152.0705 6699.2 12
156.0658 11396.8 22
159.1172 3287.3 6
163.1482 17445 33
170.045 82501.7 159
170.0814 139252.1 269
173.133 11453.7 22
175.1483 516228.3 999
177.164 45021.9 87
182.0814 14260.7 27
184.0971 49699 96
186.0763 15239.1 29
187.1488 7685.7 14
189.1638 43414.2 84
196.0963 6014.4 11
198.0768 8649.9 16
200.0921 85776.1 165
201.1644 4039.8 7
203.1798 19489.4 37
205.1953 78488.1 151
212.0915 5146.9 9
213.1639 17624.9 34
224.128 2976.6 5
226.1078 5236.3 10
228.1226 4588.2 8
231.1745 12153.2 23
234.112 2405.9 4
238.1075 7029.1 13
240.124 6561.5 12
248.1278 4444.1 8
255.1734 2000.9 3
280.153 2521.7 4
288.1587 8725.6 16
290.1752 2970.8 5
292.1545 5944.3 11
294.1697 11053.7 21
300.1598 7341.1 14
302.176 11733.5 22
304.1551 6592.4 12
314.1755 5675.6 10
346.238 97137.1 187
356.2222 183699 355
374.233 269416.7 521
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