ACCESSION: MSBNK-HBM4EU-HB003657
RECORD_TITLE: Roquefortine C; LC-ESI-ITFT; MS2; CE: 20%; 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 60

CH$NAME: Roquefortine C
CH$NAME: 4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₃N₅O₂
CH$EXACT_MASS: 389.1852
CH$SMILES: CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25
CH$IUPAC: InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)
CH$LINK: CAS 58735-64-1
CH$LINK: PUBCHEM CID:324941
CH$LINK: INCHIKEY SPWSUFUPTSJWNG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 287729

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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 16.138 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$FOCUSED_ION: BASE_PEAK 390.1933
MS$FOCUSED_ION: PRECURSOR_M/Z 390.1925
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 52472844.77441
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$SPLASH: splash10-0006-0009000000-bd746c82bbf4c8384534
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  193.0716 C8H9N4O2+ 1 193.072 -2.03
  320.1139 C17H14N5O2+ 1 320.1142 -1.09
  322.1296 C17H16N5O2+ 1 322.1299 -0.79
  390.1921 C22H24N5O2+ 1 390.1925 -0.96
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  193.0716 49448.5 5
  320.1139 33982.7 3
  322.1296 1075051.8 108
  390.1921 9872667 999
//