ACCESSION: MSBNK-HBM4EU-HB003185
RECORD_TITLE: Chaetoglobosin A; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 22.086 min
AC$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$SPLASH: splash10-004i-0921030000-dd358b39d81822fa58ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.9905 C2O2- 1 55.9904 1.89
83.0138 C4H3O2- 1 83.0139 -1.24
116.0504 C8H6N- 1 116.0506 -1.84
135.0818 C9H11O- 1 135.0815 2.3
139.0402 C7H7O3- 1 139.0401 1.13
142.0665 C10H8N- 1 142.0662 1.93
148.0768 C9H10NO- 1 148.0768 -0.09
153.0914 C9H13O2- 1 153.0921 -4.54
178.0636 C10H10O3- 1 178.0635 0.28
179.0714 C10H11O3- 1 179.0714 0.28
191.0585 C10H9NO3- 1 191.0588 -1.39
200.1079 C13H14NO- 1 200.1081 -1.1
201.0305 C10H5N2O3- 1 201.0306 -0.51
278.118 C18H16NO2- 1 278.1187 -2.19
282.1512 C18H20NO2- 1 282.15 4.29
320.1156 C19H16N2O3- 1 320.1166 -3.3
380.188 C23H26NO4- 2 380.1867 3.29
398.1975 C23H28NO5- 1 398.1973 0.45
483.2666 C31H35N2O3- 1 483.2653 2.71
527.2543 C32H35N2O5- 1 527.2551 -1.63
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.9905 1467.5 42
83.0138 5729.7 166
116.0504 15250.1 442
135.0818 5300 153
139.0402 8766.2 254
142.0665 16166.1 468
148.0768 20978.1 608
153.0914 4810.2 139
178.0636 14989.4 434
179.0714 6956.7 201
191.0585 8325.6 241
200.1079 6282.1 182
201.0305 4002.7 116
278.118 9324.1 270
282.1512 3232.3 93
320.1156 7963.2 230
380.188 5232.1 151
398.1975 7968.3 231
483.2666 6801.7 197
527.2543 34442.1 999
//
