ACCESSION: MSBNK-NaToxAq-NA001949
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 115%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 10
CH$NAME: Bergapten/Heraclin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H8O4
CH$EXACT_MASS: 216.0423
CH$SMILES: COC1=C2C=COC2=CC2=C1C=CC(=O)O2
CH$IUPAC: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
CH$LINK: INCHIKEY
BGEBZHIAGXMEMV-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:2355
CH$LINK: COMPTOX
DTXSID1025560
AC$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 115 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.930 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 416.3518
MS$FOCUSED_ION: PRECURSOR_M/Z 217.0495
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-00kp-7900000000-70341c2ba8a07dac69db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0099 C3H2O+ 1 54.01 -1.51
63.0228 C5H3+ 1 63.0229 -1.28
64.0308 C5H4+ 1 64.0308 0.04
65.0385 C5H5+ 1 65.0386 -1.02
68.9971 C3HO2+ 1 68.9971 -0.01
74.0151 C6H2+ 1 74.0151 -0.12
75.0229 C6H3+ 1 75.0229 -0.98
76.0308 C6H4+ 1 76.0308 0.09
77.0022 C5HO+ 1 77.0022 0.25
77.0386 C6H5+ 1 77.0386 0.34
79.0543 C6H7+ 1 79.0542 0.69
82.0049 C4H2O2+ 1 82.0049 -0.03
89.0386 C7H5+ 1 89.0386 0.08
90.0464 C7H6+ 1 90.0464 -0.21
91.0541 C7H7+ 1 91.0542 -0.91
92.0256 C6H4O+ 1 92.0257 -0.41
95.0491 C6H7O+ 1 95.0491 -0.05
99.0231 C8H3+ 1 99.0229 1.57
100.0308 C8H4+ 1 100.0308 0.04
102.0464 C8H6+ 1 102.0464 0.12
103.0542 C8H7+ 1 103.0542 -0.39
105.0336 C7H5O+ 1 105.0335 1.25
105.0698 C8H9+ 1 105.0699 -0.36
107.0492 C7H7O+ 1 107.0491 0.97
115.0542 C9H7+ 1 115.0542 -0.21
117.0335 C8H5O+ 1 117.0335 -0.15
118.0413 C8H6O+ 1 118.0413 -0.29
119.0128 C7H3O2+ 1 119.0128 0.49
120.0206 C7H4O2+ 1 120.0206 0.29
127.0178 C9H3O+ 1 127.0178 -0.25
128.0257 C9H4O+ 1 128.0257 0.21
129.0335 C9H5O+ 1 129.0335 -0.04
130.0414 C9H6O+ 1 130.0413 0.53
131.0491 C9H7O+ 1 131.0491 -0.18
132.0209 C8H4O2+ 1 132.0206 2.07
145.0284 C9H5O2+ 1 145.0284 -0.14
146.0362 C9H6O2+ 1 146.0362 -0.14
156.0206 C10H4O2+ 1 156.0206 0.43
173.0232 C10H5O3+ 1 173.0233 -0.73
174.0312 C10H6O3+ 1 174.0311 0.33
202.0261 C11H6O4+ 1 202.0261 0.25
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
54.0099 10670.2 5
63.0228 43295.2 23
64.0308 22885.3 12
65.0385 10480.7 5
68.9971 12591.5 6
74.0151 92562 49
75.0229 7125.2 3
76.0308 23393.3 12
77.0022 17268.5 9
77.0386 108470.3 58
79.0543 21116 11
82.0049 9680.8 5
89.0386 1249180.1 668
90.0464 1866096.8 999
91.0541 27728.3 14
92.0256 125492.1 67
95.0491 20927.6 11
99.0231 12188.4 6
100.0308 283749.8 151
102.0464 192454.7 103
103.0542 59114.4 31
105.0336 20152.8 10
105.0698 19064 10
107.0492 6614.4 3
115.0542 141254.7 75
117.0335 73608.3 39
118.0413 1499398.8 802
119.0128 30815.1 16
120.0206 44105.8 23
127.0178 35246.9 18
128.0257 69898.7 37
129.0335 86702.9 46
130.0414 13280.6 7
131.0491 107809.5 57
132.0209 6836 3
145.0284 397986.5 213
146.0362 554155.9 296
156.0206 145824.3 78
173.0232 61353.9 32
174.0312 625515.8 334
202.0261 132486 70
//