ACCESSION: MSBNK-HBM4EU-HB003658
RECORD_TITLE: Roquefortine C; LC-ESI-ITFT; MS2; CE: 30%; 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 30 % (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$SPLASH: splash10-006x-0209000000-727a39c922af916d1bfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
130.0653 C9H8N+ 1 130.0651 1.53
162.0302 C7H4N3O2+ 1 162.0298 2.25
163.0616 C7H7N4O+ 1 163.0614 1
191.0568 C8H7N4O2+ 1 191.0564 2.15
192.0644 C8H8N4O2+ 1 192.0642 1.12
193.0723 C8H9N4O2+ 1 193.072 1.45
198.1278 C14H16N+ 1 198.1277 0.51
205.0721 C9H9N4O2+ 1 205.072 0.63
261.1351 C13H17N4O2+ 1 261.1346 1.8
320.1145 C17H14N5O2+ 1 320.1142 0.81
322.1302 C17H16N5O2+ 1 322.1299 1.2
334.13 C18H16N5O2+ 1 334.1299 0.57
390.1927 C22H24N5O2+ 1 390.1925 0.76
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
130.0653 14049.3 2
162.0302 29980.5 5
163.0616 16786.8 3
191.0568 56534.5 10
192.0644 37461.9 7
193.0723 1704522.1 325
198.1278 222206.9 42
205.0721 17567.3 3
261.1351 49552 9
320.1145 120473.3 22
322.1302 3723819.2 710
334.13 127870.1 24
390.1927 5237823.5 999
//
