ACCESSION: MSBNK-HBM4EU-HB003569
RECORD_TITLE: Epiequisetin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-00yl-1900000000-4edb5a2b0e8fd4e42dc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0545 C6H7+ 1 79.0542 4
  81.0699 C6H9+ 1 81.0699 0.03
  83.0857 C6H11+ 1 83.0855 2.04
  84.0446 C4H6NO+ 1 84.0444 2.1
  91.0543 C7H7+ 1 91.0542 0.77
  93.0699 C7H9+ 1 93.0699 0.25
  95.0856 C7H11+ 1 95.0855 0.39
  105.0701 C8H9+ 1 105.0699 1.8
  107.0857 C8H11+ 1 107.0855 1.19
  109.1012 C8H13+ 1 109.1012 0.1
  119.0856 C9H11+ 1 119.0855 0.74
  121.1012 C9H13+ 1 121.1012 -0.09
  123.1165 C9H15+ 1 123.1168 -2.44
  126.055 C6H8NO2+ 1 126.055 0.28
  131.0856 C10H11+ 1 131.0855 0.48
  133.1013 C10H13+ 1 133.1012 0.87
  135.117 C10H15+ 1 135.1168 1.26
  138.0551 C7H8NO2+ 1 138.055 1.25
  139.0391 C7H7O3+ 1 139.039 1.09
  140.0343 C6H6NO3+ 1 140.0342 0.81
  140.0704 C7H10NO2+ 1 140.0706 -1.21
  143.0859 C11H11+ 1 143.0855 2.9
  144.0656 C6H10NO3+ 1 144.0655 0.9
  145.101 C11H13+ 1 145.1012 -1.5
  147.1171 C11H15+ 1 147.1168 2.09
  149.1324 C11H17+ 1 149.1325 -0.25
  152.0345 C7H6NO3+ 1 152.0342 1.61
  152.0705 C8H10NO2+ 1 152.0706 -0.55
  154.0864 C8H12NO2+ 1 154.0863 1.19
  156.0657 C7H10NO3+ 1 156.0655 1.08
  157.1015 C12H13+ 1 157.1012 1.96
  159.117 C12H15+ 1 159.1168 1.3
  161.1329 C12H17+ 1 161.1325 2.46
  163.1485 C12H19+ 1 163.1481 2.09
  164.071 C9H10NO2+ 1 164.0706 2.59
  166.0859 C9H12NO2+ 1 166.0863 -2.09
  170.045 C7H8NO4+ 1 170.0448 1.32
  170.0814 C8H12NO3+ 1 170.0812 1.18
  171.1164 C13H15+ 1 171.1168 -2.39
  173.1325 C13H17+ 1 173.1325 -0.07
  175.1482 C13H19+ 1 175.1481 0.64
  182.0816 C9H12NO3+ 1 182.0812 2.18
  184.0972 C9H14NO3+ 1 184.0968 2.12
  187.149 C14H19+ 1 187.1481 4.58
  189.1635 C14H21+ 1 189.1638 -1.24
  200.0923 C9H14NO4+ 1 200.0917 2.85
  203.1797 C15H23+ 1 203.1794 1.48
  205.196 C15H25+ 1 205.1951 4.28
  213.1646 C16H21+ 1 213.1638 3.79
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  79.0545 5395 38
  81.0699 35967.8 259
  83.0857 4756.7 34
  84.0446 5710.3 41
  91.0543 8330.1 60
  93.0699 14323.5 103
  95.0856 26539 191
  105.0701 37033.7 266
  107.0857 24427.2 176
  109.1012 8585.5 61
  119.0856 80983.4 583
  121.1012 7323.4 52
  123.1165 3487 25
  126.055 17502.9 126
  131.0856 7364.7 53
  133.1013 45925.2 330
  135.117 12185.7 87
  138.0551 5869.8 42
  139.0391 4185.6 30
  140.0343 138620.2 999
  140.0704 19538.2 140
  143.0859 5313.7 38
  144.0656 26032.1 187
  145.101 8678.6 62
  147.1171 28506 205
  149.1324 17534.1 126
  152.0345 31878.5 229
  152.0705 19629.3 141
  154.0864 3125.3 22
  156.0657 21767.1 156
  157.1015 4865.4 35
  159.117 5384.7 38
  161.1329 4848.5 34
  163.1485 9793.1 70
  164.071 4041.2 29
  166.0859 7286.9 52
  170.045 89137.9 642
  170.0814 70685.8 509
  171.1164 5303.2 38
  173.1325 9230.1 66
  175.1482 76215.1 549
  182.0816 6511.2 46
  184.0972 21021.3 151
  187.149 4194.9 30
  189.1635 14393.4 103
  200.0923 3045.5 21
  203.1797 5586.1 40
  205.196 5741.3 41
  213.1646 6299.8 45
//