ACCESSION: MSBNK-SMB_Measured-HSA001P0176000
RECORD_TITLE: Citrulline; LC-ESI-QFT; MS2; POSITIVE; generated fron DDA dataset
DATE: 2023.12.15
AUTHORS: Shin-MassBank project
LICENSE: CC BY-NC-SA
PUBLICATION: Shin-MassBank project in preparaion
COMMENT: This is an averaged mass spectra data created by integrating product ion scan data obtained from the follwing DDA dataset.
COMMENT: REPOSITORY MB-POST
COMMENT: DATASET_ID In preparaion
COMMENT: DATASET_TITLE Test DDA dataset obtained from NIST1950 by HILIC/AEX-MS
COMMENT: DATASET_AUTHORS Takahashi, M, Torigoe, T, Izumi, Y, Bamba, T., Kyoshu University
COMMENT: DATASET_FILE_NUM 22
COMMENT: NUM_AVERAGED_SPEC 25
COMMENT: RETENTION_TIME_STDEV 0.0892140008096076
COMMENT: PRECURSOR_M/Z_RAW 176.1025977
COMMENT: PRECURSOR_M/Z_STDEV 3.9319148948859934e-05
COMMENT: PRECURSOR_IN_MS1 m/z 176.10260, int 89.000, with delta m/z 0.006494793 ppm
COMMENT: SPECTRUM_CONSISTENCY 0.922
COMMENT: PROPOSED_CHARGE_STATE +1 due to occurence of m/z 177.1059233 in MS1, int 5.000, cor with prec 0.919
COMMENT: PROPOSED_ISOTOPE_STATE ND
COMMENT: PROPOSED_ION_FORM M+NH4 due to occurence of M+H at m/z 159.0760791 in MS1, int 19.000, cor with prec 0.979
COMMENT: PROPOSED_ION_FORM M+K due to occurence of M+2Na-H at m/z 182.1108458 in MS1, int 4.000, cor with prec 0.767
COMMENT: PROPOSED_MAX_NUM_S 0
COMMENT: PROPOSED_MF_FROM_PRECMZ C6H13N3O3 of M+H with delta m/z 0.274136 ppm
COMMENT: PROPOSED_MF_FROM_PRECMZ C6H10N2O3 of M+NH4 with delta m/z 0.284686 ppm
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY RHGKLRLOHDJJDR-UHFFFAOYSA-N Total 4 hit with max score 0.951 of C6H13N3O3 IPB_Halle-PB000432 Citrulline; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
COMMENT: PROPOSED_FROM_SPEC_SIMILARITY RHGKLRLOHDJJDR-BYPYZUCNSA-N Total 2 hit with max score 0.900 of C6H13N3O3 NAIST-KNA00441 L-Citrulline; LC-ESI-ITFT; MS2; m/z:176.10; POS
COMMENT: ANNOTATED This spectra was manually annotated by the Shin-MassBank project based on the spectra similarity (Cosine product > 0.7)
COMMENT: ANNOTATED One of the possible structural isomers is shown as a representative in this record

CH$NAME: Citrulline
CH$NAME: 2-amino-5-(carbamoylamino)pentanoic acid
CH$COMPOUND_CLASS: Natural product
CH$FORMULA: C₆H₁₃N₃O₃
CH$EXACT_MASS: 175.09569129
CH$SMILES: C(CC(C(=O)O)N)CNC(=O)N
CH$IUPAC: InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)
CH$LINK: INCHIKEY RHGKLRLOHDJJDR-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:833
SP$SCIENTIFIC_NAME: Homo sapiens
SP$LINK: NCBI-TAXONOMY 9606
SP$SAMPLE: Serum

AC$INSTRUMENT: Nexera X2 UHPLC system, Shimadzu - Q Exactive Orbitrap, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 4.0 kV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_ACCURACY MS1 0.75 ppm, MS2 4.0 ppm.
AC$CHROMATOGRAPHY: COLUMN_NAME GL-HilicAex 2.1 x 150 mm, 5 mm (Resonac)
AC$CHROMATOGRAPHY: FLOW_GRADIENT B conc(%). 0 min: 95, 0.5 min: 95, 15.5 min: 40, 16.5 min: 0, 26.5 min: 0, 27.5 min: 95, 35 min: 95.
AC$CHROMATOGRAPHY: FLOW_RATE 0.4 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.949418960000001

MS$FOCUSED_ION: PRECURSOR_M/Z 176.1029198
MS$DATA_PROCESSING: COMMENT Product ions inconsistent with prec ion (correlation coefficient < 0.7) were removed.
MS$DATA_PROCESSING: RECALIBRATE Data dependent recalbration using whole DDA dataset

PK$SPLASH: splash10-0a4i-0900000000-184fa63f0cedfe8c22f9
PK$ANNOTATION: m/z m/z(raw) ppm(std) int. int(std) cor n
  70.0651224 70.0657419 0.2697 166 10.95 0.9454 25
  87.0916345 87.0920876 2.1185 7 3.23 0.3842 19
  113.0709465 113.0711401 0.3069 260 13.14 0.9277 25
  114.0549397 114.0551221 1.1731 43 5.08 0.8846 25
  115.0865807 115.0867511 0.4762 98 7.74 0.9654 25
  116.0706271 116.0707858 0.9753 56 6.02 0.8346 25
  130.0974589 130.0974267 2.2814 10 2.45 0.5000 23
  133.0971269 133.0970480 1.9835 12 2.58 0.7414 22
  141.0659281 141.0658317 2.5187 14 2.64 0.6877 23
  158.1481926 158.1480852 2.7544 10 4.27 0.1136 23
  159.0763879 159.0762799 0.2162 999 0.00 0.9492 25
  176.0698443 176.0697254 1.4642 12 5.87 0.1263 19
  176.1031786 176.1030597 1.1471 67 5.75 1.0000 25
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  70.065122 166.00 166
  113.070947 260.00 260
  114.054940 43.00 43
  115.086581 98.00 98
  116.070627 56.00 56
  133.097127 12.00 12
  159.076388 999.00 999
  176.103179 67.00 67
//