ACCESSION: MSBNK-NaToxAq-NA001584
RECORD_TITLE: Bergapten/Heraclin; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.965 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 217.0493
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: splash10-0udi-0890000000-87c0f1f17bb310ae1c9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
89.0385 C7H5+ 1 89.0386 -0.69
90.0464 C7H6+ 1 90.0464 0.25
91.0543 C7H7+ 1 91.0542 1.24
102.0465 C8H6+ 1 102.0464 0.78
103.0541 C8H7+ 1 103.0542 -1.15
105.07 C8H9+ 1 105.0699 0.99
115.0543 C9H7+ 1 115.0542 0.42
117.0696 C9H9+ 1 117.0699 -2.53
118.0413 C8H6O+ 1 118.0413 0.16
130.0412 C9H6O+ 1 130.0413 -0.64
131.0491 C9H7O+ 1 131.0491 -0.18
133.0646 C9H9O+ 1 133.0648 -1.2
143.049 C10H7O+ 1 143.0491 -1.29
145.0285 C9H5O2+ 1 145.0284 0.59
145.0652 C10H9O+ 1 145.0648 2.63
146.0363 C9H6O2+ 1 146.0362 0.59
156.0207 C10H4O2+ 1 156.0206 0.85
158.0361 C10H6O2+ 1 158.0362 -0.52
161.0598 C10H9O2+ 1 161.0597 0.73
173.0596 C11H9O2+ 1 173.0597 -0.48
174.0312 C10H6O3+ 1 174.0311 0.54
202.0261 C11H6O4+ 1 202.0261 0.27
217.0495 C12H9O4+ 1 217.0495 -0.08
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
89.0385 33841.5 6
90.0464 194558.8 38
91.0543 36813 7
102.0465 44238.8 8
103.0541 23437.2 4
105.07 84343.9 16
115.0543 452732.1 88
117.0696 39661.9 7
118.0413 638397.4 125
130.0412 42054.3 8
131.0491 414753 81
133.0646 49438.8 9
143.049 34068.8 6
145.0285 25232.8 4
145.0652 23254.2 4
146.0363 715040.4 140
156.0207 63776.9 12
158.0361 52713.1 10
161.0598 94525 18
173.0596 35533.5 6
174.0312 2450616 480
202.0261 5099431 999
217.0495 184769 36
//
