ACCESSION: MSBNK-HBM4EU-HB004057
RECORD_TITLE: Beauvericin; 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 2700
CH$NAME: Beauvericin
CH$NAME: Cyclo[DL-OVal-DL-N(Me)Phe-DL-OVal-DL-N(Me)Phe-DL-OVal-DL-N(Me)Phe]
CH$NAME: 3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C45H57N3O9
CH$EXACT_MASS: 783.4095
CH$SMILES: CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C
CH$IUPAC: InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3
CH$LINK: CAS
26048-05-5
CH$LINK: KEGG
C11590
CH$LINK: PUBCHEM
CID:105014
CH$LINK: INCHIKEY
GYSCAQFHASJXRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
94757
AC$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$CHROMATOGRAPHY: RETENTION_TIME 27.034 min
AC$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 784.4185
MS$FOCUSED_ION: PRECURSOR_M/Z 784.4168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32830561.66602
MS$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$SPLASH: splash10-001l-0890000000-fac11cf63f3eae079a43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.0808 C9H10N+ 1 132.0808 0.16
134.0964 C9H12N+ 1 134.0964 -0.17
143.0851 C11H11+ 1 143.0855 -2.93
180.102 C10H14NO2+ 1 180.1019 0.53
200.1429 C14H18N+ 1 200.1434 -2.33
201.3343 C7H43N3O2+ 1 201.335 -3.32
216.1382 C14H18NO+ 1 216.1383 -0.55
229.1094 C14H15NO2+ 1 229.1097 -1.3
234.1488 C14H20NO2+ 1 234.1489 -0.33
244.1332 C15H18NO2+ 1 244.1332 0.04
262.1436 C15H20NO3+ 1 262.1438 -0.57
280.1541 C15H22NO4+ 1 280.1543 -0.69
362.1962 C20H28NO5+ 1 362.1962 0.01
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
132.0808 4659.1 6
134.0964 745426.9 999
143.0851 6154.9 8
180.102 23275.2 31
200.1429 2991.4 4
201.3343 3286.9 4
216.1382 21876.6 29
229.1094 6146.4 8
234.1488 58828.8 78
244.1332 593624.6 795
262.1436 161114.2 215
280.1541 11459.2 15
362.1962 43680.4 58
//
