ACCESSION: MSBNK-HBM4EU-HB003572
RECORD_TITLE: Equisetin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 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$SPLASH: splash10-00b9-0914000000-10a5b9edf8c11b61ad21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.1717 H24O3+ 1 72.172 -3.75
  81.0698 C6H9+ 1 81.0699 -0.63
  83.0855 C6H11+ 1 83.0855 -0.35
  95.0857 C7H11+ 1 95.0855 2.15
  105.0698 C8H9+ 1 105.0699 -0.45
  107.0852 C8H11+ 1 107.0855 -3.09
  119.0857 C9H11+ 1 119.0855 1.51
  126.0549 C6H8NO2+ 1 126.055 -0.2
  133.1011 C10H13+ 1 133.1012 -0.27
  135.1171 C10H15+ 1 135.1168 1.83
  144.0657 C6H10NO3+ 1 144.0655 1.53
  147.117 C11H15+ 1 147.1168 0.95
  149.133 C11H17+ 1 149.1325 3.44
  152.0701 C8H10NO2+ 1 152.0706 -3.46
  156.0663 C7H10NO3+ 1 156.0655 4.69
  159.1163 C12H15+ 1 159.1168 -3.59
  163.1483 C12H19+ 1 163.1481 1.16
  166.0861 C9H12NO2+ 1 166.0863 -1.08
  170.045 C7H8NO4+ 1 170.0448 1.05
  170.0813 C8H12NO3+ 1 170.0812 0.91
  173.1331 C13H17+ 1 173.1325 3.64
  175.1482 C13H19+ 1 175.1481 0.64
  177.1638 C13H21+ 1 177.1638 -0.13
  182.0814 C9H12NO3+ 1 182.0812 1.34
  184.097 C9H14NO3+ 1 184.0968 1.04
  186.0758 C8H12NO4+ 1 186.0761 -1.68
  187.1487 C14H19+ 1 187.1481 2.87
  189.1638 C14H21+ 1 189.1638 0.29
  196.0968 C10H14NO3+ 1 196.0968 0
  198.0762 C9H12NO4+ 1 198.0761 0.54
  198.1121 C10H16NO3+ 1 198.1125 -1.81
  200.092 C9H14NO4+ 1 200.0917 1.47
  201.1646 C15H21+ 1 201.1638 3.93
  203.1799 C15H23+ 1 203.1794 2.23
  205.1952 C15H25+ 1 205.1951 0.64
  210.1125 C11H16NO3+ 1 210.1125 0.26
  212.0911 C10H14NO4+ 1 212.0917 -3.04
  213.1633 C16H21+ 1 213.1638 -2.22
  224.1292 C12H18NO3+ 1 224.1281 4.66
  231.174 C16H23O+ 1 231.1743 -1.47
  238.1065 C12H16NO4+ 1 238.1074 -3.8
  288.159 C17H22NO3+ 1 288.1594 -1.42
  290.1765 C17H24NO3+ 1 290.1751 4.82
  292.1545 C16H22NO4+ 1 292.1543 0.55
  294.1705 C16H24NO4+ 1 294.17 1.61
  300.1608 C18H22NO3+ 1 300.1594 4.66
  302.1751 C18H24NO3+ 1 302.1751 0.1
  306.1689 C17H24NO4+ 1 306.17 -3.52
  326.2122 C21H28NO2+ 1 326.2115 2.3
  346.2378 C21H32NO3+ 1 346.2377 0.36
  356.222 C22H30NO3+ 1 356.222 -0.02
  374.2328 C22H32NO4+ 1 374.2326 0.62
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  72.1717 2649.3 5
  81.0698 10596.2 21
  83.0855 6696.7 13
  95.0857 4184.8 8
  105.0698 7713.1 15
  107.0852 3582.9 7
  119.0857 16016 33
  126.0549 3734.7 7
  133.1011 10470.9 21
  135.1171 5679.6 11
  144.0657 27125.7 56
  147.117 24323.9 50
  149.133 12946.4 26
  152.0701 2930.4 6
  156.0663 4448.7 9
  159.1163 2738.4 5
  163.1483 11501.3 23
  166.0861 1963.7 4
  170.045 60351.2 124
  170.0813 105800.4 219
  173.1331 7441.7 15
  175.1482 482615.3 999
  177.1638 36489 75
  182.0814 8461.3 17
  184.097 34440.6 71
  186.0758 6488.1 13
  187.1487 6103.7 12
  189.1638 27893 57
  196.0968 2943.5 6
  198.0762 3964.2 8
  198.1121 4466.5 9
  200.092 68461.6 141
  201.1646 2582 5
  203.1799 15280.8 31
  205.1952 60412.3 125
  210.1125 2187.7 4
  212.0911 3515.5 7
  213.1633 12191.1 25
  224.1292 2388.4 4
  231.174 12212.7 25
  238.1065 4675.9 9
  288.159 6369.1 13
  290.1765 3678.2 7
  292.1545 3977.6 8
  294.1705 7043.1 14
  300.1608 6070.3 12
  302.1751 7416 15
  306.1689 5866.5 12
  326.2122 5343.9 11
  346.2378 74151 153
  356.222 152601.1 315
  374.2328 187414.3 387
//