ACCESSION: MSBNK-HBM4EU-HB003183
RECORD_TITLE: Chaetoglobosin A; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-004i-0413090000-501b92ee95d2698e7aec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.9901 C2O2- 1 55.9904 -4.99
116.0508 C8H6N- 1 116.0506 1.97
135.0815 C9H11O- 1 135.0815 -0.64
139.0403 C7H7O3- 1 139.0401 1.46
142.066 C10H8N- 1 142.0662 -1.4
148.0767 C9H10NO- 1 148.0768 -0.82
153.092 C9H13O2- 1 153.0921 -0.65
178.0633 C10H10O3- 1 178.0635 -1.17
191.0593 C10H9NO3- 1 191.0588 2.84
200.1077 C13H14NO- 1 200.1081 -2.16
277.1346 C18H17N2O- 1 277.1346 -0.2
278.1182 C18H16NO2- 1 278.1187 -1.53
282.1491 C18H20NO2- 1 282.15 -2.96
320.1165 C19H16N2O3- 1 320.1166 -0.35
321.124 C19H17N2O3- 1 321.1245 -1.52
326.1389 C19H20NO4- 1 326.1398 -2.56
380.1862 C23H26NO4- 1 380.1867 -1.44
484.2481 C31H34NO4- 1 484.2493 -2.48
509.243 C32H33N2O4- 1 509.2446 -3.02
527.2551 C32H35N2O5- 1 527.2551 -0.13
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.9901 5582 55
116.0508 2812.1 27
135.0815 2525.3 24
139.0403 9464.8 93
142.066 3826.8 37
148.0767 19409.4 192
153.092 6385.3 63
178.0633 3861.2 38
191.0593 3440.7 34
200.1077 2327.2 23
277.1346 5926.2 58
278.1182 5173.7 51
282.1491 3367.9 33
320.1165 16317 161
321.124 13426.7 132
326.1389 9805.8 97
380.1862 3100.7 30
484.2481 11463.7 113
509.243 4753.6 47
527.2551 100937 999
//
