ACCESSION: MSBNK-HBM4EU-HB003054
RECORD_TITLE: Fumifungin; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 23.868 min
AC$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$SPLASH: splash10-00lr-2500900000-5fb96a71e0dc7e6a8efd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0299 C2H4NO- 1 58.0298 0.53
70.0298 C3H4NO- 1 70.0298 -0.17
72.0451 C3H6NO- 1 72.0455 -4.92
74.0245 C2H4NO2- 1 74.0248 -3.53
86.0246 C3H4NO2- 1 86.0248 -1.97
98.0245 C4H4NO2- 1 98.0248 -2.6
99.0084 C4H3O3- 1 99.0088 -3.92
112.04 C5H6NO2- 1 112.0404 -3.59
116.035 C4H6NO3- 1 116.0353 -2.79
140.0349 C6H6NO3- 1 140.0353 -3.28
158.0451 C6H8NO4- 1 158.0459 -4.98
199.027 C11H5NO3- 1 199.0275 -2.43
203.1017 C5H17NO7- 1 203.1011 3.05
253.2163 C16H29O2- 1 253.2173 -4.11
291.2329 C19H31O2- 1 291.233 -0.34
376.248 C22H34NO4- 2 376.2493 -3.44
430.2795 C22H40NO7- 1 430.281 -3.6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
58.0299 2229 2
70.0298 3812.9 4
72.0451 7625.6 8
74.0245 219477.3 231
86.0246 3439.3 3
98.0245 10041.5 10
99.0084 32949.2 34
112.04 7921.2 8
116.035 475843.9 501
140.0349 54749 57
158.0451 7683.9 8
199.027 3301.8 3
203.1017 2018.4 2
253.2163 7470.5 7
291.2329 8080.3 8
376.248 4837.2 5
430.2795 948433.4 999
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