ACCESSION: MSBNK-HBM4EU-HB003869
RECORD_TITLE: Stachybotrylactam; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 23.754 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: splash10-004i-0913000000-f5f9af584249e7d033e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.1436 C2H18N+ 1 56.1434 3.51
95.0855 C7H11+ 1 95.0855 0.15
107.0856 C8H11+ 1 107.0855 0.26
119.0855 C9H11+ 1 119.0855 0.04
121.1012 C9H13+ 1 121.1012 0.29
133.1013 C10H13+ 1 133.1012 1.22
135.117 C10H15+ 1 135.1168 1.37
147.1172 C11H15+ 1 147.1168 2.51
149.133 C11H17+ 1 149.1325 3.34
150.0551 C8H8NO2+ 1 150.055 0.93
161.0603 C10H9O2+ 1 161.0597 3.71
163.1485 C12H19+ 1 163.1481 2.47
166.0498 C8H8NO3+ 1 166.0499 -0.39
175.1483 C13H19+ 1 175.1481 0.73
178.05 C9H8NO3+ 1 178.0499 0.81
179.0577 C9H9NO3+ 1 179.0577 0.05
180.0654 C9H10NO3+ 1 180.0655 -0.87
189.1638 C14H21+ 1 189.1638 0.13
190.0498 C10H8NO3+ 1 190.0499 -0.27
190.1721 C14H22+ 1 190.1716 2.71
191.1798 C14H23+ 1 191.1794 2
202.0499 C11H8NO3+ 1 202.0499 0.36
204.0656 C11H10NO3+ 1 204.0655 0.5
216.0656 C12H10NO3+ 1 216.0655 0.24
218.0812 C12H12NO3+ 1 218.0812 0.16
230.0823 C13H12NO3+ 1 230.0812 4.97
232.0966 C13H14NO3+ 1 232.0968 -1.04
256.0964 C15H14NO3+ 1 256.0968 -1.62
258.1124 C15H16NO3+ 1 258.1125 -0.28
272.127 C16H18NO3+ 1 272.1281 -4.06
284.1278 C17H18NO3+ 1 284.1281 -1.17
286.1437 C17H20NO3+ 1 286.1438 -0.39
386.2331 C23H32NO4+ 1 386.2326 1.39
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
56.1436 3817.9 6
95.0855 14082.4 25
107.0856 15592.1 28
119.0855 11939.7 21
121.1012 21401.2 38
133.1013 15244.2 27
135.117 31805.7 57
147.1172 11442.4 20
149.133 5606.1 10
150.0551 27452.6 49
161.0603 5800.6 10
163.1485 4521.4 8
166.0498 5634.9 10
175.1483 24698.2 44
178.05 555820.8 999
179.0577 72897.9 131
180.0654 19768.9 35
189.1638 42312 76
190.0498 8814.2 15
190.1721 14312.2 25
191.1798 20568.3 36
202.0499 8381 15
204.0656 3775.6 6
216.0656 25214 45
218.0812 14575.6 26
230.0823 8376.5 15
232.0966 12696.9 22
256.0964 5312.7 9
258.1124 6064 10
272.127 8825.4 15
284.1278 8479 15
286.1437 8350.3 15
386.2331 310782.4 558
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