ACCESSION: MSBNK-HBM4EU-HB003971
RECORD_TITLE: Herquline A; 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 143

CH$NAME: Herquline A
CH$NAME: 15-methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₆N₂O₂
CH$EXACT_MASS: 314.1994
CH$SMILES: CN1CC2CC3CCC(=O)C4C3N2CC1CC5=CC4C(=O)CC5
CH$IUPAC: InChI=1S/C19H26N2O2/c1-20-9-14-8-12-3-5-17(23)18-15-7-11(2-4-16(15)22)6-13(20)10-21(14)19(12)18/h7,12-15,18-19H,2-6,8-10H2,1H3
CH$LINK: CAS 71812-08-3
CH$LINK: PUBCHEM CID:21126755
CH$LINK: INCHIKEY UFKNDVKQCSBIQE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 19994714

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 7.945 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$FOCUSED_ION: BASE_PEAK 315.2066
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23949528.57178
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$SPLASH: splash10-014i-1559000000-8be1503e6938a530afd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -1.09
  72.0807 C4H10N+ 1 72.0808 -1.49
  96.0681 C5H8N2+ 1 96.0682 -0.95
  97.076 C5H9N2+ 1 97.076 -0.76
  109.076 C6H9N2+ 1 109.076 -0.33
  110.0839 C6H10N2+ 1 110.0838 0.26
  111.0917 C6H11N2+ 1 111.0917 0.21
  136.0994 C8H12N2+ 1 136.0995 -0.47
  137.0833 C8H11NO+ 1 137.0835 -1.62
  149.1074 C9H13N2+ 1 149.1073 0.3
  150.0914 C9H12NO+ 1 150.0913 0.26
  150.1152 C9H14N2+ 1 150.1151 0.63
  151.1227 C9H15N2+ 1 151.123 -1.98
  162.0915 C10H12NO+ 1 162.0913 0.94
  164.1069 C10H14NO+ 1 164.107 -0.81
  176.1069 C11H14NO+ 1 176.107 -0.59
  178.1225 C11H16NO+ 1 178.1226 -0.92
  181.1336 C10H17N2O+ 1 181.1335 0.16
  187.1117 C13H15O+ 1 187.1117 -0.35
  188.107 C12H14NO+ 1 188.107 -0.07
  204.126 C12H16N2O+ 1 204.1257 1.17
  205.1334 C12H17N2O+ 1 205.1335 -0.63
  206.1414 C12H18N2O+ 1 206.1414 0.4
  207.1491 C12H19N2O+ 1 207.1492 -0.5
  219.1492 C13H19N2O+ 1 219.1492 -0.11
  240.1383 C16H18NO+ 1 240.1383 0.07
  241.1223 C16H17O2+ 1 241.1223 0.04
  257.1645 C16H21N2O+ 1 257.1648 -1.36
  258.1488 C16H20NO2+ 1 258.1489 -0.2
  272.1646 C17H22NO2+ 1 272.1645 0.4
  284.1651 C18H22NO2+ 1 284.1645 2.13
  297.196 C19H25N2O+ 1 297.1961 -0.46
  298.1815 C19H24NO2+ 1 298.1802 4.43
  300.1829 C18H24N2O2+ 1 300.1832 -0.95
  313.1904 C19H25N2O2+ 1 313.1911 -2.11
  315.2064 C19H27N2O2+ 1 315.2067 -1.02
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  70.065 64084.7 31
  72.0807 24335.3 11
  96.0681 36208.5 17
  97.076 127346.4 62
  109.076 24337 11
  110.0839 17601.6 8
  111.0917 12114.2 5
  136.0994 51962.2 25
  137.0833 16221 7
  149.1074 552978.6 271
  150.0914 59132.1 28
  150.1152 35015.9 17
  151.1227 29554.4 14
  162.0915 29363 14
  164.1069 68015 33
  176.1069 51431.2 25
  178.1225 22606.8 11
  181.1336 39535.8 19
  187.1117 118486.6 58
  188.107 53095.8 26
  204.126 26694.9 13
  205.1334 802232 393
  206.1414 29103.9 14
  207.1491 189768.8 93
  219.1492 62552.5 30
  240.1383 11129.9 5
  241.1223 20303.1 9
  257.1645 15527.1 7
  258.1488 52104.1 25
  272.1646 48607.6 23
  284.1651 38692.9 18
  297.196 84313.6 41
  298.1815 3979.7 1
  300.1829 36956.1 18
  313.1904 8038.6 3
  315.2064 2037623.5 999
//