ACCESSION: MSBNK-HBM4EU-HB003182
RECORD_TITLE: Chaetoglobosin A; 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 67
CH$NAME: Chaetoglobosin A
CH$NAME: 6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C32H36N2O5
CH$EXACT_MASS: 528.26242
CH$SMILES: CC1CC=CC2C3C(O3)(C(C4C2(C(=O)C=CC(=O)C(C(=C1)C)O)C(=O)NC4CC5=CNC6=CC=CC=C65)C)C
CH$IUPAC: InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)
CH$LINK: CAS
50335-03-0
CH$LINK: PUBCHEM
CID:435276
CH$LINK: INCHIKEY
OUMWCYMRLMEZJH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
384948
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 22.086 min
AC$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 527.2557
MS$FOCUSED_ION: PRECURSOR_M/Z 527.2551
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4468676.772949
MS$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$SPLASH: splash10-004i-0001090000-31d44797cc767c69d07e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
139.0404 C7H7O3- 1 139.0401 2.33
148.0766 C9H10NO- 1 148.0768 -1.02
153.0914 C9H13O2- 1 153.0921 -4.84
277.1338 C18H17N2O- 1 277.1346 -3.06
320.118 C19H16N2O3- 1 320.1166 4.32
321.1232 C19H17N2O3- 1 321.1245 -3.8
326.1409 C19H20NO4- 2 326.1398 3.43
484.2501 C31H34NO4- 1 484.2493 1.68
509.2433 C32H33N2O4- 1 509.2446 -2.48
527.2556 C32H35N2O5- 1 527.2551 0.8
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
139.0404 3338.9 19
148.0766 10143.9 59
153.0914 3589.3 21
277.1338 2644.1 15
320.118 7152.2 41
321.1232 7021.6 41
326.1409 7257.8 42
484.2501 8929.3 52
509.2433 3445.9 20
527.2556 170579.5 999
//
