ACCESSION: MSBNK-HBM4EU-HB003858
RECORD_TITLE: Chaetocin; LC-ESI-ITFT; MS2; CE: 15%; 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 115

CH$NAME: Chaetocin
CH$NAME: 14-(hydroxymethyl)-3-[14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₀H₂₈N₆O₆S₄
CH$EXACT_MASS: 696.0953
CH$SMILES: CN1C(=O)C23CC4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C67CC89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)CO)C
CH$IUPAC: InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3
CH$LINK: CAS 28097-03-2
CH$LINK: CHEBI 94977
CH$LINK: PUBCHEM CID:161591
CH$LINK: INCHIKEY PZPPOCZWRGNKIR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 141930

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 21.353 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$FOCUSED_ION: BASE_PEAK 697.1035
MS$FOCUSED_ION: PRECURSOR_M/Z 697.1026
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2355487.131348
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$SPLASH: splash10-000t-0097000000-2708815622fc3357b40d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  201.0635 CH19N3O2S3+ 4 201.0634 0.74
  267.0985 C7H17N5O4S+ 6 267.0996 -3.99
  284.102 C7H26NO4S3+ 6 284.1018 0.54
  285.1111 C8H23N5S3+ 8 285.111 0.3
  348.0471 C15H14N3O3S2+ 7 348.0471 -0.15
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  201.0635 3330.2 215
  267.0985 2389.9 154
  284.102 9015.1 583
  285.1111 2812.4 182
  348.0471 15431.1 999
//