ACCESSION: MSBNK-NaToxAq-NA001341
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 80%; 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 13
CH$NAME: Coniferaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H10O3
CH$EXACT_MASS: 178.0630
CH$SMILES: COC1=CC(\C=C\C=O)=CC=C1O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
CH$LINK: INCHIKEY
DKZBBWMURDFHNE-NSCUHMNNSA-N
CH$LINK: PUBCHEM
CID:5280536
CH$LINK: COMPTOX
DTXSID10174685
AC$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 80 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.512 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 179.0702
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0703
MS$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: splash10-00kf-6900000000-1565f7c0320c796441dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -2.52
77.0385 C6H5+ 1 77.0386 -0.93
79.0542 C6H7+ 1 79.0542 0
80.0621 C6H8+ 1 80.0621 1.2
89.0387 C7H5+ 1 89.0386 1.47
90.0464 C7H6+ 1 90.0464 0.19
91.0542 C7H7+ 1 91.0542 -0.06
94.0413 C6H6O+ 1 94.0413 -0.57
95.0492 C6H7O+ 1 95.0491 1.1
103.0543 C8H7+ 1 103.0542 0.31
105.0699 C8H9+ 1 105.0699 0.03
107.0492 C7H7O+ 1 107.0491 0.63
108.0569 C7H8O+ 1 108.057 -0.77
115.0543 C9H7+ 1 115.0542 0.78
118.0413 C8H6O+ 1 118.0413 -0.18
119.0491 C8H7O+ 1 119.0491 -0.05
122.0362 C7H6O2+ 1 122.0362 -0.08
123.0442 C7H7O2+ 1 123.0441 1.17
131.0492 C9H7O+ 1 131.0491 0.68
133.0649 C9H9O+ 1 133.0648 0.78
135.0442 C8H7O2+ 1 135.0441 0.74
136.0519 C8H8O2+ 1 136.0519 0.41
137.0598 C8H9O2+ 1 137.0597 0.74
146.0363 C9H6O2+ 1 146.0362 0.57
147.0442 C9H7O2+ 1 147.0441 0.91
161.06 C10H9O2+ 1 161.0597 1.97
163.039 C9H7O3+ 1 163.039 0.41
164.0466 C9H8O3+ 1 164.0468 -1.36
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0384 3577.1 28
77.0385 3224.3 25
79.0542 10385.2 82
80.0621 5922.1 47
89.0387 2065.4 16
90.0464 5864.8 46
91.0542 125323 999
94.0413 3021 24
95.0492 1191.4 9
103.0543 8878 70
105.0699 9991 79
107.0492 14150.1 112
108.0569 4817.9 38
115.0543 3831.2 30
118.0413 20891.5 166
119.0491 56388.6 449
122.0362 1852.6 14
123.0442 2094.3 16
131.0492 1996.4 15
133.0649 8783.7 70
135.0442 10512.1 83
136.0519 31956.2 254
137.0598 2257 17
146.0363 24537.1 195
147.0442 15485.7 123
161.06 5362.4 42
163.039 1369.2 10
164.0466 1654.7 13
//
