ACCESSION: MSBNK-HBM4EU-HB003575
RECORD_TITLE: Equisetin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-010u-0900000000-aed97df04a4b827519c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.2324 CH30NO+ 1 72.2322 3.35
  81.0698 C6H9+ 1 81.0699 -0.35
  83.0857 C6H11+ 1 83.0855 2.68
  84.0442 C4H6NO+ 1 84.0444 -2.35
  91.0543 C7H7+ 1 91.0542 0.35
  93.0701 C7H9+ 1 93.0699 2.05
  95.0856 C7H11+ 1 95.0855 0.39
  105.07 C8H9+ 1 105.0699 1.29
  107.0856 C8H11+ 1 107.0855 0.54
  109.1011 C8H13+ 1 109.1012 -1.09
  119.0856 C9H11+ 1 119.0855 0.36
  121.1009 C9H13+ 1 121.1012 -1.98
  126.0553 C6H8NO2+ 1 126.055 2.77
  131.0859 C10H11+ 1 131.0855 2.92
  133.1012 C10H13+ 1 133.1012 0.3
  135.117 C10H15+ 1 135.1168 1.03
  140.0343 C6H6NO3+ 1 140.0342 0.81
  140.0705 C7H10NO2+ 1 140.0706 -0.56
  143.086 C11H11+ 1 143.0855 3.65
  144.0657 C6H10NO3+ 1 144.0655 1.11
  145.1012 C11H13+ 1 145.1012 0.18
  147.1169 C11H15+ 1 147.1168 0.33
  149.1327 C11H17+ 1 149.1325 1.8
  152.0342 C7H6NO3+ 1 152.0342 0.11
  152.0706 C8H10NO2+ 1 152.0706 -0.05
  156.0657 C7H10NO3+ 1 156.0655 1.17
  157.1008 C12H13+ 1 157.1012 -2.41
  159.1167 C12H15+ 1 159.1168 -0.81
  161.1323 C12H17+ 1 161.1325 -1.04
  163.1479 C12H19+ 1 163.1481 -1.27
  166.0868 C9H12NO2+ 1 166.0863 3.42
  170.0449 C7H8NO4+ 1 170.0448 0.78
  170.0814 C8H12NO3+ 1 170.0812 1.18
  173.1317 C13H17+ 1 173.1325 -4.47
  175.1481 C13H19+ 1 175.1481 -0.15
  177.1645 C13H21+ 1 177.1638 4.26
  182.0814 C9H12NO3+ 1 182.0812 1.34
  184.0971 C9H14NO3+ 1 184.0968 1.45
  187.1478 C14H19+ 1 187.1481 -1.7
  189.1635 C14H21+ 1 189.1638 -1.48
  203.1795 C15H23+ 1 203.1794 0.13
  213.1631 C16H21+ 1 213.1638 -3.29
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  72.2324 2689 34
  81.0698 22566.5 292
  83.0857 2282.1 29
  84.0442 3684.7 47
  91.0543 6026.2 78
  93.0701 6674.5 86
  95.0856 14308.8 185
  105.07 26098.2 338
  107.0856 18116.1 234
  109.1011 3436.6 44
  119.0856 54746.8 709
  121.1009 6830.5 88
  126.0553 10639.8 137
  131.0859 4883.4 63
  133.1012 28652.9 371
  135.117 9434.3 122
  140.0343 77121.4 999
  140.0705 11537.6 149
  143.086 2399.4 31
  144.0657 15046.3 194
  145.1012 4432.3 57
  147.1169 21284.5 275
  149.1327 9562.2 123
  152.0342 16840.4 218
  152.0706 15511.1 200
  156.0657 13823.7 179
  157.1008 4102.2 53
  159.1167 5608.5 72
  161.1323 2882 37
  163.1479 5406.5 70
  166.0868 4736.3 61
  170.0449 53596.2 694
  170.0814 46839.9 606
  173.1317 6068 78
  175.1481 50582.2 655
  177.1645 3191.4 41
  182.0814 3637.1 47
  184.0971 10412.9 134
  187.1478 3712.9 48
  189.1635 6098.6 78
  203.1795 2474.7 32
  213.1631 3371 43
//