ACCESSION: MSBNK-HBM4EU-HB003056
RECORD_TITLE: Fumifungin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-01b9-5900000000-9c29631ce914d3d0de51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0296 C2H4NO- 1 58.0298 -3.41
  70.0296 C3H4NO- 1 70.0298 -4.1
  71.0137 C3H3O2- 1 71.0139 -2.72
  72.0452 C3H6NO- 1 72.0455 -3.65
  74.0245 C2H4NO2- 1 74.0248 -3.01
  86.0248 C3H4NO2- 1 86.0248 0.96
  98.0245 C4H4NO2- 1 98.0248 -3.07
  99.0084 C4H3O3- 1 99.0088 -3.38
  100.0403 C4H6NO2- 1 100.0404 -0.9
  112.0402 C5H6NO2- 1 112.0404 -1.82
  116.035 C4H6NO3- 1 116.0353 -2.46
  140.0348 C6H6NO3- 1 140.0353 -3.61
  158.0455 C6H8NO4- 1 158.0459 -2.67
  199.0272 C11H5NO3- 1 199.0275 -1.35
  253.2161 C16H29O2- 1 253.2173 -4.59
  267.2338 C17H31O2- 1 267.233 3.02
  291.2316 C19H31O2- 1 291.233 -4.64
  350.2707 C21H36NO3- 1 350.2701 1.85
  376.2478 C22H34NO4- 2 376.2493 -4.09
  430.2795 C22H40NO7- 1 430.281 -3.45
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  58.0296 10711.1 11
  70.0296 6615.5 7
  71.0137 8717.8 9
  72.0452 17889.2 19
  74.0245 520311.1 574
  86.0248 4279.1 4
  98.0245 48058.4 53
  99.0084 31930 35
  100.0403 7088.6 7
  112.0402 10853 11
  116.035 904064.8 999
  140.0348 38889.2 42
  158.0455 9521.2 10
  199.0272 3892.8 4
  253.2161 26472.5 29
  267.2338 5919.4 6
  291.2316 23507.5 25
  350.2707 3264.6 3
  376.2478 3713.4 4
  430.2795 41142.2 45
//