ACCESSION: MSBNK-NaToxAq-NA001723
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 120%; 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 120 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.281 min
AC$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: splash10-002f-9400000000-59404b25956eb95694a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.023 C5H3+ 1 63.0229 1.75
65.0386 C5H5+ 1 65.0386 -0.27
66.0464 C5H6+ 1 66.0464 -0.38
77.0386 C6H5+ 1 77.0386 0.67
78.0465 C6H6+ 1 78.0464 1.31
79.0543 C6H7+ 1 79.0542 0.48
80.0621 C6H8+ 1 80.0621 0.33
81.0335 C5H5O+ 1 81.0335 0.19
82.0413 C5H6O+ 1 82.0413 0.22
89.0386 C7H5+ 1 89.0386 0.45
90.0464 C7H6+ 1 90.0464 0.5
91.0542 C7H7+ 1 91.0542 -0.03
92.0257 C6H4O+ 1 92.0257 0.37
93.0334 C6H5O+ 1 93.0335 -0.94
94.0413 C6H6O+ 1 94.0413 0.35
95.0492 C6H7O+ 1 95.0491 0.6
102.0465 C8H6+ 1 102.0464 0.8
103.0542 C8H7+ 1 103.0542 0.05
105.0335 C7H5O+ 1 105.0335 0.17
105.0699 C8H9+ 1 105.0699 0.01
107.0492 C7H7O+ 1 107.0491 0.28
108.0571 C7H8O+ 1 108.057 0.86
110.0362 C6H6O2+ 1 110.0362 -0.44
115.0545 C9H7+ 1 115.0542 2.01
117.0334 C8H5O+ 1 117.0335 -0.42
118.0413 C8H6O+ 1 118.0413 0.17
119.0492 C8H7O+ 1 119.0491 0.57
121.0285 C7H5O2+ 1 121.0284 0.84
131.0489 C9H7O+ 1 131.0491 -1.59
135.0441 C8H7O2+ 1 135.0441 0.69
136.052 C8H8O2+ 1 136.0519 0.57
146.0364 C9H6O2+ 1 146.0362 0.83
147.0442 C9H7O2+ 1 147.0441 0.95
163.039 C9H7O3+ 1 163.039 -0.07
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
63.023 1987.2 4
65.0386 111304.8 250
66.0464 7888.9 17
77.0386 86599 194
78.0465 6152.5 13
79.0543 237225.2 533
80.0621 46584.7 104
81.0335 5715.5 12
82.0413 27304.4 61
89.0386 93753.1 210
90.0464 112431.4 252
91.0542 444037.2 999
92.0257 15713.7 35
93.0334 6576 14
94.0413 33858.6 76
95.0492 19778.5 44
102.0465 4492.5 10
103.0542 20705.1 46
105.0335 8565.9 19
105.0699 2467 5
107.0492 210304.2 473
108.0571 14957.7 33
110.0362 15784.2 35
115.0545 6619.6 14
117.0334 6575 14
118.0413 148508.2 334
119.0492 33022.1 74
121.0285 6664.3 14
131.0489 3229.1 7
135.0441 43184.1 97
136.052 37543.2 84
146.0364 26977 60
147.0442 6804.6 15
163.039 3531.4 7
//
