ACCESSION: MSBNK-HBM4EU-HB003053
RECORD_TITLE: Fumifungin; 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 35

CH$NAME: Fumifungin
CH$NAME: CID 196633
CH$NAME: 4-acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₄₁NO₇
CH$EXACT_MASS: 431.28830
CH$SMILES: CCCCCCC(CCCCCCC=CC(C(C(C(C(=O)O)N)O)OC(=O)C)O)O
CH$IUPAC: InChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)21(30-16(2)24)20(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)
CH$LINK: CAS 110231-33-9
CH$LINK: PUBCHEM CID:196633
CH$LINK: INCHIKEY OOEOVXMORBPOKC-UHFFFAOYSA-N

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 23.868 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$FOCUSED_ION: BASE_PEAK 430.2796
MS$FOCUSED_ION: PRECURSOR_M/Z 430.281
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10606889.65796
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$SPLASH: splash10-001i-0000900000-1b4fccf7e0089f09b5de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0245 C2H4NO2- 1 74.0248 -3.84
  116.035 C4H6NO3- 1 116.0353 -3.05
  140.0348 C6H6NO3- 1 140.0353 -3.93
  430.2792 C22H40NO7- 1 430.281 -4.23
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  74.0245 28880.6 20
  116.035 62757.6 43
  140.0348 17333.2 12
  430.2792 1436233.9 999
//