ACCESSION: MSBNK-HBM4EU-HB003969
RECORD_TITLE: Herquline A; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 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$SPLASH: splash10-014i-0009000000-b4cb89317dfd995f71fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0758 C5H9N2+ 1 97.076 -2.41
  149.1072 C9H13N2+ 1 149.1073 -1.03
  187.1115 C13H15O+ 1 187.1117 -1.08
  205.1333 C12H17N2O+ 1 205.1335 -1.15
  207.1487 C12H19N2O+ 1 207.1492 -2.26
  219.1488 C13H19N2O+ 1 219.1492 -1.64
  258.1486 C16H20NO2+ 1 258.1489 -0.91
  297.1956 C19H25N2O+ 1 297.1961 -1.69
  315.2061 C19H27N2O2+ 1 315.2067 -1.89
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  97.0758 16923.4 2
  149.1072 69900.7 9
  187.1115 34903 4
  205.1333 485274.8 66
  207.1487 33418.4 4
  219.1488 9117.3 1
  258.1486 22517.9 3
  297.1956 45880.2 6
  315.2061 7303885.5 999
//