ACCESSION: MSBNK-HBM4EU-HB003659
RECORD_TITLE: Roquefortine C; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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 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 52453451.43262
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$SPLASH: splash10-006x-0906000000-465f6af21566da4ba0b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -0.75
  130.0653 C9H8N+ 1 130.0651 1.06
  149.0822 C7H9N4+ 1 149.0822 0.34
  162.0298 C7H4N3O2+ 1 162.0298 0.18
  163.0616 C7H7N4O+ 1 163.0614 1.19
  165.0772 C7H9N4O+ 1 165.0771 0.92
  191.0565 C8H7N4O2+ 1 191.0564 0.79
  192.0643 C8H8N4O2+ 1 192.0642 0.64
  193.0722 C8H9N4O2+ 1 193.072 1.13
  198.1278 C14H16N+ 1 198.1277 0.28
  205.0718 C9H9N4O2+ 1 205.072 -0.86
  261.1346 C13H17N4O2+ 1 261.1346 0.04
  277.1083 C16H13N4O+ 1 277.1084 -0.27
  302.1037 C17H12N5O+ 2 302.1036 0.18
  305.1039 C17H13N4O2+ 1 305.1033 2.07
  320.114 C17H14N5O2+ 1 320.1142 -0.71
  322.1302 C17H16N5O2+ 1 322.1299 1.01
  334.1302 C18H16N5O2+ 1 334.1299 0.94
  390.1929 C22H24N5O2+ 1 390.1925 1.07
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  69.0698 16972.4 2
  130.0653 179255.2 26
  149.0822 25511.6 3
  162.0298 193734.3 28
  163.0616 76027.9 11
  165.0772 71946.9 10
  191.0565 349998.1 50
  192.0643 373553.8 54
  193.0722 6866205 999
  198.1278 1022142.6 148
  205.0718 64248.1 9
  261.1346 88733.6 12
  277.1083 18442.2 2
  302.1037 12228.4 1
  305.1039 27589.2 4
  320.114 109990.9 16
  322.1302 4632627 674
  334.1302 237220 34
  390.1929 1530972.6 222
//