ACCESSION: MSBNK-HBM4EU-HB003184
RECORD_TITLE: Chaetoglobosin A; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 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$SPLASH: splash10-004i-0924160000-579bf31eb49195ef92cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.014 C4H3O2- 1 83.0139 1.98
  116.0509 C8H6N- 1 116.0506 2.5
  135.0813 C9H11O- 1 135.0815 -1.88
  139.04 C7H7O3- 1 139.0401 -0.41
  142.0662 C10H8N- 1 142.0662 -0.32
  148.0768 C9H10NO- 1 148.0768 0.22
  153.092 C9H13O2- 1 153.0921 -0.75
  178.0634 C10H10O3- 1 178.0635 -0.75
  179.0716 C10H11O3- 1 179.0714 1.05
  191.0592 C10H9NO3- 1 191.0588 2.36
  200.1086 C13H14NO- 1 200.1081 2.49
  277.1347 C18H17N2O- 1 277.1346 0.13
  278.1186 C18H16NO2- 1 278.1187 -0.32
  320.1161 C19H16N2O3- 1 320.1166 -1.78
  321.1258 C19H17N2O3- 1 321.1245 4.18
  326.1389 C19H20NO4- 1 326.1398 -2.66
  380.1858 C23H26NO4- 1 380.1867 -2.57
  398.1981 C23H28NO5- 2 398.1973 1.98
  483.2669 C31H35N2O3- 1 483.2653 3.22
  484.2482 C31H34NO4- 1 484.2493 -2.29
  527.2559 C32H35N2O5- 1 527.2551 1.38
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  83.014 5177.3 86
  116.0509 7557.8 126
  135.0813 4007.4 67
  139.04 11391.7 190
  142.0662 13258.8 221
  148.0768 19690.2 329
  153.092 6704.2 112
  178.0634 9367.4 156
  179.0716 6094 101
  191.0592 6773.7 113
  200.1086 5867.5 98
  277.1347 3260.1 54
  278.1186 10269.6 171
  320.1161 15690.8 262
  321.1258 6888.2 115
  326.1389 6759.9 113
  380.1858 6493 108
  398.1981 6715.2 112
  483.2669 4477.7 74
  484.2482 11725.8 196
  527.2559 59713.5 999
//