ACCESSION: MSBNK-HBM4EU-HB003567
RECORD_TITLE: Epiequisetin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 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: splash10-00b9-0911000000-48ae4b3a83e62fd49532
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0699 C6H9+ 1 81.0699 0.41
83.0854 C6H11+ 1 83.0855 -1.91
91.0541 C7H7+ 1 91.0542 -1.66
93.07 C7H9+ 1 93.0699 0.82
95.0854 C7H11+ 1 95.0855 -0.9
105.07 C8H9+ 1 105.0699 1.15
107.0856 C8H11+ 1 107.0855 0.54
109.1016 C8H13+ 1 109.1012 4.02
119.0856 C9H11+ 1 119.0855 0.68
121.1012 C9H13+ 1 121.1012 0.22
123.1167 C9H15+ 1 123.1168 -0.71
126.0552 C6H8NO2+ 1 126.055 2.22
133.1013 C10H13+ 1 133.1012 0.87
135.117 C10H15+ 1 135.1168 1.03
139.0396 C7H7O3+ 1 139.039 4.38
140.0345 C6H6NO3+ 1 140.0342 2.11
140.0706 C7H10NO2+ 1 140.0706 -0.34
142.0502 C6H8NO3+ 1 142.0499 2.04
144.0657 C6H10NO3+ 1 144.0655 1.21
145.1012 C11H13+ 1 145.1012 0.28
147.117 C11H15+ 1 147.1168 0.95
149.1325 C11H17+ 1 149.1325 -0.04
152.0343 C7H6NO3+ 1 152.0342 0.31
152.0705 C8H10NO2+ 1 152.0706 -0.45
156.0658 C7H10NO3+ 1 156.0655 1.96
157.1016 C12H13+ 1 157.1012 2.84
159.1172 C12H15+ 1 159.1168 2.26
161.1329 C12H17+ 1 161.1325 2.56
163.1482 C12H19+ 1 163.1481 0.69
164.0707 C9H10NO2+ 1 164.0706 0.83
166.0867 C9H12NO2+ 1 166.0863 2.59
170.0449 C7H8NO4+ 1 170.0448 0.96
170.0814 C8H12NO3+ 1 170.0812 1.09
173.1327 C13H17+ 1 173.1325 1.26
175.1483 C13H19+ 1 175.1481 0.73
177.1642 C13H21+ 1 177.1638 2.11
182.0812 C9H12NO3+ 1 182.0812 0.17
184.097 C9H14NO3+ 1 184.0968 0.87
186.0766 C8H12NO4+ 1 186.0761 2.59
187.1482 C14H19+ 1 187.1481 0.59
189.1639 C14H21+ 1 189.1638 0.69
196.0971 C10H14NO3+ 1 196.0968 1.33
198.0762 C9H12NO4+ 1 198.0761 0.77
198.1131 C10H16NO3+ 1 198.1125 3.04
200.092 C9H14NO4+ 1 200.0917 1.17
201.1639 C15H21+ 1 201.1638 0.44
203.1794 C15H23+ 1 203.1794 -0.32
205.1952 C15H25+ 1 205.1951 0.79
210.1118 C11H16NO3+ 1 210.1125 -3.08
212.0912 C10H14NO4+ 1 212.0917 -2.46
213.1639 C16H21+ 1 213.1638 0.57
224.1284 C12H18NO3+ 1 224.1281 1.05
226.1084 C11H16NO4+ 1 226.1074 4.54
231.1746 C16H23O+ 1 231.1743 1.24
234.1119 C13H16NO3+ 1 234.1125 -2.57
238.1079 C12H16NO4+ 1 238.1074 2.09
240.1236 C12H18NO4+ 1 240.123 2.28
248.1269 C14H18NO3+ 1 248.1281 -4.89
255.175 C18H23O+ 1 255.1743 2.53
260.1278 C15H18NO3+ 1 260.1281 -1.31
280.1536 C15H22NO4+ 1 280.1543 -2.61
286.1436 C17H20NO3+ 1 286.1438 -0.49
288.1596 C17H22NO3+ 1 288.1594 0.7
294.1688 C16H24NO4+ 1 294.17 -3.99
300.1601 C18H22NO3+ 1 300.1594 2.32
302.1753 C18H24NO3+ 1 302.1751 0.61
304.1549 C17H22NO4+ 1 304.1543 1.86
314.1765 C19H24NO3+ 1 314.1751 4.67
346.2373 C21H32NO3+ 1 346.2377 -0.97
356.2222 C22H30NO3+ 1 356.222 0.41
374.2328 C22H32NO4+ 1 374.2326 0.7
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
81.0699 26146.1 66
83.0854 8223.8 20
91.0541 2679.4 6
93.07 4974.5 12
95.0854 12184.7 30
105.07 25658.1 65
107.0856 9140.3 23
109.1016 5854.5 14
119.0856 39263.9 99
121.1012 6373.1 16
123.1167 7716.4 19
126.0552 12945.4 32
133.1013 29280 74
135.117 14825.9 37
139.0396 2320.2 5
140.0345 12337.2 31
140.0706 5218.8 13
142.0502 3011.2 7
144.0657 40444.2 102
145.1012 4540.5 11
147.117 35052.3 89
149.1325 24541.3 62
152.0343 20276.7 51
152.0705 14348.5 36
156.0658 20260.7 51
157.1016 5789.4 14
159.1172 6373.6 16
161.1329 7071.4 17
163.1482 25199.6 64
164.0707 4485.2 11
166.0867 4034.6 10
170.0449 133663.2 339
170.0814 170566.2 433
173.1327 15084.9 38
175.1483 392992.2 999
177.1642 28100.9 71
182.0812 17840.7 45
184.097 62786.4 159
186.0766 8681.9 22
187.1482 12852.4 32
189.1639 42261.7 107
196.0971 5287.9 13
198.0762 8847.9 22
198.1131 5215.6 13
200.092 50062.2 127
201.1639 6011.2 15
203.1794 20169.7 51
205.1952 59761.2 151
210.1118 5385.5 13
212.0912 6615.6 16
213.1639 17318.8 44
224.1284 3490.9 8
226.1084 3202.6 8
231.1746 14208.7 36
234.1119 3721.3 9
238.1079 8090.7 20
240.1236 4189.6 10
248.1269 3072.5 7
255.175 2417.6 6
260.1278 3874.8 9
280.1536 2416.6 6
286.1436 5125.6 13
288.1596 12871.3 32
294.1688 6294.9 16
300.1601 8582.2 21
302.1753 14715.4 37
304.1549 4927.1 12
314.1765 6697 17
346.2373 21501.4 54
356.2222 62230.9 158
374.2328 29321.7 74
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