ACCESSION: MSBNK-HBM4EU-HB003161
RECORD_TITLE: Roquefortine C; 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 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$EXACT_MASS: 389.18517
CH$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 NEGATIVE
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 16.170 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$FOCUSED_ION: BASE_PEAK 388.1787
MS$FOCUSED_ION: PRECURSOR_M/Z 388.1779
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4390662.152832
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$SPLASH: splash10-000f-0904000000-fa352c9ba5cfb0ee9dc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  184.1128 C13H14N- 1 184.1132 -1.78
  189.0419 C8H5N4O2- 1 189.0418 0.27
  190.0496 C8H6N4O2- 1 190.0496 0.04
  191.0576 C8H7N4O2- 1 191.0574 0.61
  201.0657 C9H7N5O- 1 201.0656 0.36
  203.0575 C9H7N4O2- 1 203.0574 0.23
  318.0991 C17H12N5O2- 1 318.0996 -1.81
  388.1781 C22H22N5O2- 1 388.1779 0.59
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  184.1128 2492.6 5
  189.0419 79749.7 173
  190.0496 460459.9 999
  191.0576 14654.7 31
  201.0657 2229.3 4
  203.0575 29955.7 64
  318.0991 12672.6 27
  388.1781 285193.4 618
//