ACCESSION: MSBNK-NaToxAq-NA001601
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 85%; 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 85 % (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$CHROMATOGRAPHY: RETENTION_TIME 7.411 min
AC$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-7900000000-5fd79439b8981e233fcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.29
77.0386 C6H5+ 1 77.0386 0.73
79.0543 C6H7+ 1 79.0542 0.83
80.0621 C6H8+ 1 80.0621 0.67
82.0414 C5H6O+ 1 82.0413 0.85
89.0386 C7H5+ 1 89.0386 0.25
90.0465 C7H6+ 1 90.0464 0.67
91.0543 C7H7+ 1 91.0542 0.48
93.0337 C6H5O+ 1 93.0335 2.44
94.0414 C6H6O+ 1 94.0413 0.68
95.0491 C6H7O+ 1 95.0491 -0.08
103.0543 C8H7+ 1 103.0542 0.7
105.0699 C8H9+ 1 105.0699 0.34
107.0492 C7H7O+ 1 107.0491 0.63
108.0571 C7H8O+ 1 108.057 0.91
115.0542 C9H7+ 1 115.0542 0.09
118.0414 C8H6O+ 1 118.0413 0.42
119.0492 C8H7O+ 1 119.0491 0.47
121.0282 C7H5O2+ 1 121.0284 -1.48
122.0364 C7H6O2+ 1 122.0362 1.21
123.0441 C7H7O2+ 1 123.0441 0.7
131.0491 C9H7O+ 1 131.0491 -0.41
133.0649 C9H9O+ 1 133.0648 0.63
135.0442 C8H7O2+ 1 135.0441 0.92
136.052 C8H8O2+ 1 136.0519 0.69
137.0596 C8H9O2+ 1 137.0597 -0.66
146.0363 C9H6O2+ 1 146.0362 0.69
147.0441 C9H7O2+ 1 147.0441 0.59
148.0518 C9H8O2+ 1 148.0519 -0.23
150.0677 C9H10O2+ 1 150.0675 1.38
161.0598 C10H9O2+ 1 161.0597 0.35
163.0392 C9H7O3+ 1 163.039 1.43
164.0471 C9H8O3+ 1 164.0468 1.88
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
65.0386 7590 30
77.0386 9605.1 38
79.0543 30125.6 120
80.0621 17327.4 69
82.0414 2214.5 8
89.0386 5281.5 21
90.0465 15562.6 62
91.0543 250461.5 999
93.0337 1789.2 7
94.0414 8609.5 34
95.0491 3872.8 15
103.0543 22366 89
105.0699 15956.8 63
107.0492 36815.9 146
108.0571 11907.3 47
115.0542 6575.3 26
118.0414 50046.2 199
119.0492 85071.2 339
121.0282 2602.4 10
122.0364 3011.4 12
123.0441 2609.3 10
131.0491 3441.3 13
133.0649 13121.9 52
135.0442 23724.6 94
136.052 58914.5 234
137.0596 2698.5 10
146.0363 51324.5 204
147.0441 20958.3 83
148.0518 1646.1 6
150.0677 3310.6 13
161.0598 5813.9 23
163.0392 3399.7 13
164.0471 1738.8 6
//
