ACCESSION: MSBNK-HBM4EU-HB003661
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$EXACT_MASS: 389.1852
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 16.138 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$SPLASH: splash10-0006-0900000000-a56b888b1b875ab32988
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0447 C3H5N2+ 1 69.0447 -0.89
  69.0699 C5H9+ 1 69.0699 0.13
  81.0445 C4H5N2+ 1 81.0447 -2.16
  85.0395 C3H5N2O+ 1 85.0396 -1.71
  106.0401 C5H4N3+ 1 106.04 0.82
  108.0557 C5H6N3+ 1 108.0556 1
  109.0636 C5H7N3+ 1 109.0634 1.44
  120.0557 C6H6N3+ 1 120.0556 0.52
  122.0714 C6H8N3+ 1 122.0713 1.38
  125.0349 C5H5N2O2+ 1 125.0346 2.54
  130.0652 C9H8N+ 1 130.0651 0.59
  132.0804 C9H10N+ 1 132.0808 -2.82
  136.0505 C6H6N3O+ 1 136.0505 -0.61
  137.0822 C6H9N4+ 1 137.0822 0.38
  142.0653 C10H8N+ 1 142.0651 1.41
  144.0814 C10H10N+ 1 144.0808 4.2
  149.0345 C7H5N2O2+ 1 149.0346 -0.4
  149.0823 C7H9N4+ 1 149.0822 0.75
  155.0729 C11H9N+ 1 155.073 -0.1
  156.081 C11H10N+ 1 156.0808 1.19
  159.0915 C10H11N2+ 1 159.0917 -1.35
  162.0299 C7H4N3O2+ 1 162.0298 0.65
  163.0616 C7H7N4O+ 1 163.0614 1
  164.069 C7H8N4O+ 1 164.0693 -1.78
  165.0773 C7H9N4O+ 1 165.0771 1.2
  169.0887 C12H11N+ 1 169.0886 0.56
  170.0603 C11H8NO+ 1 170.06 1.33
  175.0613 C8H7N4O+ 1 175.0614 -0.82
  176.0457 C8H6N3O2+ 1 176.0455 1.66
  177.0774 C8H9N4O+ 1 177.0771 1.79
  183.1044 C13H13N+ 1 183.1043 1.04
  191.0566 C8H7N4O2+ 1 191.0564 1.19
  192.0644 C8H8N4O2+ 1 192.0642 1.04
  193.0722 C8H9N4O2+ 1 193.072 0.82
  196.1121 C14H14N+ 1 196.1121 0.33
  198.1278 C14H16N+ 1 198.1277 0.2
  205.0718 C9H9N4O2+ 1 205.072 -0.78
  277.108 C16H13N4O+ 1 277.1084 -1.48
  322.1301 C17H16N5O2+ 1 322.1299 0.63
  334.1311 C18H16N5O2+ 1 334.1299 3.68
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  69.0447 40768.3 8
  69.0699 27239.2 5
  81.0445 48983.9 9
  85.0395 52420.9 10
  106.0401 29727.1 5
  108.0557 184778.6 36
  109.0636 105267.4 20
  120.0557 65063 12
  122.0714 53194.7 10
  125.0349 33099.4 6
  130.0652 484441.5 96
  132.0804 16004.3 3
  136.0505 47448.1 9
  137.0822 94282.3 18
  142.0653 43621.6 8
  144.0814 28814.1 5
  149.0345 45001.3 8
  149.0823 66742.7 13
  155.0729 33710.7 6
  156.081 80132.5 15
  159.0915 25466.3 5
  162.0299 301441.6 59
  163.0616 339867.3 67
  164.069 38641.7 7
  165.0773 639478.4 126
  169.0887 78327.2 15
  170.0603 44384.5 8
  175.0613 24362 4
  176.0457 52826.9 10
  177.0774 14342.9 2
  183.1044 223180.7 44
  191.0566 237900 47
  192.0644 1163503 230
  193.0722 5035498.5 999
  196.1121 62154.8 12
  198.1278 854510.6 169
  205.0718 35556.5 7
  277.108 12197.5 2
  322.1301 196346.9 38
  334.1311 12391.9 2
//