ACCESSION: MSBNK-NaToxAq-NA001721
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 110%; 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 110 % (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: splash10-00kf-9500000000-4dc2c03078875677b9b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.023 C5H3+ 1 63.0229 1.27
65.0385 C5H5+ 1 65.0386 -0.62
66.0463 C5H6+ 1 66.0464 -1.42
67.0543 C5H7+ 1 67.0542 0.66
77.0386 C6H5+ 1 77.0386 0.18
78.0465 C6H6+ 1 78.0464 0.82
79.0542 C6H7+ 1 79.0542 0.09
80.0621 C6H8+ 1 80.0621 0.04
81.0335 C5H5O+ 1 81.0335 0.38
82.0413 C5H6O+ 1 82.0413 -0.34
89.0386 C7H5+ 1 89.0386 0.11
90.0464 C7H6+ 1 90.0464 0.17
91.0542 C7H7+ 1 91.0542 -0.37
92.0257 C6H4O+ 1 92.0257 0.2
93.0335 C6H5O+ 1 93.0335 0.04
94.0413 C6H6O+ 1 94.0413 -0.22
95.0491 C6H7O+ 1 95.0491 -0.12
102.0463 C8H6+ 1 102.0464 -1.07
103.0542 C8H7+ 1 103.0542 -0.02
105.0335 C7H5O+ 1 105.0335 -0.13
105.0699 C8H9+ 1 105.0699 0.08
107.0491 C7H7O+ 1 107.0491 -0.22
108.057 C7H8O+ 1 108.057 0.15
110.0363 C6H6O2+ 1 110.0362 0.39
115.0542 C9H7+ 1 115.0542 -0.51
117.0332 C8H5O+ 1 117.0335 -2.25
118.0413 C8H6O+ 1 118.0413 -0.28
119.0491 C8H7O+ 1 119.0491 0.05
121.0284 C7H5O2+ 1 121.0284 0.2
122.0363 C7H6O2+ 1 122.0362 0.27
131.0491 C9H7O+ 1 131.0491 0.04
133.065 C9H9O+ 1 133.0648 1.2
135.0441 C8H7O2+ 1 135.0441 0.01
136.0519 C8H8O2+ 1 136.0519 0.13
146.0363 C9H6O2+ 1 146.0362 0.21
147.044 C9H7O2+ 1 147.0441 -0.08
163.0385 C9H7O3+ 1 163.039 -2.6
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
63.023 2140.7 4
65.0385 79665.5 165
66.0463 5050.4 10
67.0543 2344.2 4
77.0386 63158.5 131
78.0465 4911.2 10
79.0542 180327.9 374
80.0621 50272.1 104
81.0335 2410 5
82.0413 19693.2 40
89.0386 57246.3 118
90.0464 90419.2 187
91.0542 481149.8 999
92.0257 11544.3 23
93.0335 5966.9 12
94.0413 32599.3 67
95.0491 14808.2 30
102.0463 4120.8 8
103.0542 24700.8 51
105.0335 3488.3 7
105.0699 7677.9 15
107.0491 182657.7 379
108.057 17574.3 36
110.0363 12446.8 25
115.0542 10135.1 21
117.0332 3290 6
118.0413 154433.4 320
119.0491 53294.7 110
121.0284 6214.2 12
122.0363 3463.9 7
131.0491 3109.8 6
133.065 2146.1 4
135.0441 47435.2 98
136.0519 57023.8 118
146.0363 48307 100
147.044 10900.5 22
163.0385 4457.9 9
//
