ACCESSION: MSBNK-HBM4EU-HB003868
RECORD_TITLE: Stachybotrylactam; 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 116
CH$NAME: Stachybotrylactam
CH$NAME: 3,4`-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2`-7,8-dihydro-3H-furo[2,3-e]isoindole]-6`-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H31NO4
CH$EXACT_MASS: 385.2253
CH$SMILES: CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CNC5=O)O)C)O)(C)C
CH$IUPAC: InChI=1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)
CH$LINK: CAS
163391-76-2
CH$LINK: PUBCHEM
CID:45934402
CH$LINK: INCHIKEY
ZSVLMDBFFSSVAK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28467773
CH$LINK: COMPTOX
DTXSID70672955
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 23.754 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$FOCUSED_ION: BASE_PEAK 771.4607
MS$FOCUSED_ION: PRECURSOR_M/Z 386.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6357007.739502
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: splash10-000i-0409000000-4996df2ee0e9f36da492
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
95.0856 C7H11+ 1 95.0855 1.19
107.0856 C8H11+ 1 107.0855 0.26
119.0853 C9H11+ 1 119.0855 -1.76
121.1011 C9H13+ 1 121.1012 -0.91
133.1016 C10H13+ 1 133.1012 3.51
135.1169 C10H15+ 1 135.1168 0.36
147.1166 C11H15+ 1 147.1168 -1.64
149.1324 C11H17+ 1 149.1325 -0.45
150.0552 C8H8NO2+ 1 150.055 1.33
161.0597 C10H9O2+ 1 161.0597 0.2
163.1475 C12H19+ 1 163.1481 -3.61
166.0496 C8H8NO3+ 1 166.0499 -1.58
175.1479 C13H19+ 1 175.1481 -1.02
178.0499 C9H8NO3+ 1 178.0499 0.38
179.0576 C9H9NO3+ 1 179.0577 -0.55
180.0656 C9H10NO3+ 1 180.0655 0.49
189.1641 C14H21+ 1 189.1638 1.5
190.0504 C10H8NO3+ 1 190.0499 3.02
190.172 C14H22+ 1 190.1716 1.99
191.1795 C14H23+ 1 191.1794 0.16
202.0505 C11H8NO3+ 1 202.0499 3.3
204.065 C11H10NO3+ 1 204.0655 -2.42
216.0655 C12H10NO3+ 1 216.0655 -0.04
218.0804 C12H12NO3+ 1 218.0812 -3.48
230.0815 C13H12NO3+ 1 230.0812 1.39
232.0966 C13H14NO3+ 1 232.0968 -0.9
256.0963 C15H14NO3+ 1 256.0968 -2.09
258.1128 C15H16NO3+ 1 258.1125 1.26
272.1272 C16H18NO3+ 1 272.1281 -3.27
284.1284 C17H18NO3+ 1 284.1281 0.98
286.1435 C17H20NO3+ 1 286.1438 -0.81
368.223 C23H30NO3+ 1 368.222 2.55
386.2329 C23H32NO4+ 1 386.2326 0.84
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
95.0856 8331.8 9
107.0856 4756.1 5
119.0853 4618.7 5
121.1011 5391.4 6
133.1016 2868.5 3
135.1169 14568.6 17
147.1166 3893.2 4
149.1324 2713.5 3
150.0552 5310.1 6
161.0597 2572.5 3
163.1475 3858.7 4
166.0496 3351.4 4
175.1479 5560 6
178.0499 277368.2 332
179.0576 17550.8 21
180.0656 8666.6 10
189.1641 20636.5 24
190.0504 3967.7 4
190.172 9527 11
191.1795 25092.4 30
202.0505 4311.6 5
204.065 4268.8 5
216.0655 13457.7 16
218.0804 8269.5 9
230.0815 5202.3 6
232.0966 4875.7 5
256.0963 3155.1 3
258.1128 7312.8 8
272.1272 8427.8 10
284.1284 7399.3 8
286.1435 4390.9 5
368.223 10079.1 12
386.2329 833260.3 999
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