ACCESSION: MSBNK-HBM4EU-HB003660
RECORD_TITLE: Roquefortine C; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0006-0901000000-b50e7255ffd71c3208d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0447 C3H5N2+ 1 69.0447 -0.78
  69.0698 C5H9+ 1 69.0699 -0.86
  81.0447 C4H5N2+ 1 81.0447 -0.28
  85.0395 C3H5N2O+ 1 85.0396 -1.36
  106.0401 C5H4N3+ 1 106.04 1.1
  108.0557 C5H6N3+ 1 108.0556 0.29
  109.0634 C5H7N3+ 1 109.0634 -0.1
  120.0558 C6H6N3+ 1 120.0556 1.53
  122.0711 C6H8N3+ 1 122.0713 -1.8
  130.0652 C9H8N+ 1 130.0651 0.59
  132.0804 C9H10N+ 1 132.0808 -2.71
  136.0506 C6H6N3O+ 1 136.0505 0.51
  137.082 C6H9N4+ 1 137.0822 -1.06
  142.0649 C10H8N+ 1 142.0651 -1.38
  144.0808 C10H10N+ 1 144.0808 0.17
  149.0346 C7H5N2O2+ 1 149.0346 0.21
  149.0823 C7H9N4+ 1 149.0822 1.16
  155.0724 C11H9N+ 1 155.073 -3.45
  156.081 C11H10N+ 1 156.0808 1.48
  159.0919 C10H11N2+ 1 159.0917 1.63
  162.0299 C7H4N3O2+ 1 162.0298 0.36
  163.0616 C7H7N4O+ 1 163.0614 1.09
  164.0691 C7H8N4O+ 1 164.0693 -1.03
  165.0773 C7H9N4O+ 1 165.0771 1.11
  169.089 C12H11N+ 1 169.0886 2.19
  170.06 C11H8NO+ 1 170.06 -0.01
  175.0618 C8H7N4O+ 1 175.0614 2.24
  176.0454 C8H6N3O2+ 1 176.0455 -0.25
  177.0769 C8H9N4O+ 1 177.0771 -0.79
  183.1044 C13H13N+ 1 183.1043 0.87
  191.0566 C8H7N4O2+ 1 191.0564 1.35
  192.0644 C8H8N4O2+ 1 192.0642 1.2
  193.0721 C8H9N4O2+ 1 193.072 0.74
  196.112 C14H14N+ 1 196.1121 -0.6
  198.1277 C14H16N+ 1 198.1277 -0.1
  205.072 C9H9N4O2+ 1 205.072 0.19
  261.1335 C13H17N4O2+ 1 261.1346 -4.28
  277.1072 C16H13N4O+ 1 277.1084 -4.24
  302.1022 C17H12N5O+ 1 302.1036 -4.87
  305.1041 C17H13N4O2+ 1 305.1033 2.77
  320.1141 C17H14N5O2+ 1 320.1142 -0.33
  322.1301 C17H16N5O2+ 1 322.1299 0.82
  334.13 C18H16N5O2+ 1 334.1299 0.3
  390.1931 C22H24N5O2+ 1 390.1925 1.54
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  69.0447 11656.7 1
  69.0698 25506.6 3
  81.0447 13752.8 1
  85.0395 18544.8 2
  106.0401 13618.3 1
  108.0557 46749.9 6
  109.0634 21188 2
  120.0558 13781.7 1
  122.0711 11235.7 1
  130.0652 331942 46
  132.0804 18874 2
  136.0506 29520.9 4
  137.082 31521.7 4
  142.0649 10337.4 1
  144.0808 23014.1 3
  149.0346 12923.1 1
  149.0823 58620.1 8
  155.0724 9670.9 1
  156.081 53171.1 7
  159.0919 30840.2 4
  162.0299 324776.6 45
  163.0616 198914.2 28
  164.0691 11762.7 1
  165.0773 302584.4 42
  169.089 32441.2 4
  170.06 30721.6 4
  175.0618 12537.2 1
  176.0454 16749.9 2
  177.0769 9001.9 1
  183.1044 92941.1 13
  191.0566 357632.2 50
  192.0644 975088.3 137
  193.0721 7081358 999
  196.112 35919.2 5
  198.1277 1146483.9 161
  205.072 55714.5 7
  261.1335 25157.7 3
  277.1072 21287.9 3
  302.1022 7560.7 1
  305.1041 20982.1 2
  320.1141 23889.3 3
  322.1301 1295089.9 182
  334.13 78105 11
  390.1931 93544.5 13
//